REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1vld_1_N DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 2.690 122.848 120.200 -0.070 0.000 2.227 2 E HA 0.390 4.739 4.350 -0.001 0.000 0.282 2 E C -1.018 175.465 176.600 -0.195 0.000 1.015 2 E CA -0.130 56.207 56.400 -0.105 0.000 0.823 2 E CB 1.285 30.906 29.700 -0.132 0.000 1.081 2 E HN 0.621 nan 8.360 nan 0.000 0.396 3 Q N 2.270 121.978 119.800 -0.153 0.000 2.301 3 Q HA 0.302 4.641 4.340 -0.001 0.000 0.267 3 Q C -1.188 174.540 176.000 -0.454 0.000 1.035 3 Q CA -0.825 54.798 55.803 -0.300 0.000 0.856 3 Q CB 1.709 30.291 28.738 -0.260 0.000 1.337 3 Q HN 0.545 nan 8.270 nan 0.000 0.450 4 Y N 0.627 120.688 120.300 -0.398 0.000 2.299 4 Y HA 0.329 4.879 4.550 -0.001 0.000 0.326 4 Y C -0.676 174.826 175.900 -0.663 0.000 1.164 4 Y CA -0.009 57.834 58.100 -0.427 0.000 1.234 4 Y CB 0.737 39.057 38.460 -0.233 0.000 1.219 4 Y HN 0.469 nan 8.280 nan 0.000 0.497 5 Y N 2.055 122.293 120.300 -0.103 0.000 2.534 5 Y HA 0.482 5.032 4.550 -0.001 0.000 0.345 5 Y C -0.515 175.364 175.900 -0.035 0.000 1.031 5 Y CA -1.188 56.908 58.100 -0.007 0.000 1.022 5 Y CB 2.088 40.566 38.460 0.029 0.000 1.292 5 Y HN 0.461 nan 8.280 nan 0.000 0.459 6 M N 3.062 122.822 119.600 0.267 0.000 2.326 6 M HA 0.775 5.254 4.480 -0.001 0.000 0.306 6 M C -2.116 174.313 176.300 0.215 0.000 1.054 6 M CA -0.840 54.625 55.300 0.275 0.000 0.922 6 M CB 1.404 34.191 32.600 0.311 0.000 1.632 6 M HN 0.475 nan 8.290 nan 0.000 0.436 7 V N 6.050 126.074 119.914 0.184 0.000 2.448 7 V HA 0.543 4.663 4.120 -0.001 0.000 0.295 7 V C -0.502 175.620 176.094 0.047 0.000 1.025 7 V CA -0.583 61.777 62.300 0.099 0.000 0.859 7 V CB 1.637 33.510 31.823 0.083 0.000 0.988 7 V HN 0.768 nan 8.190 nan 0.000 0.431 8 I N 3.333 123.859 120.570 -0.073 0.000 2.389 8 I HA 0.377 4.546 4.170 -0.001 0.000 0.288 8 I C -0.622 175.501 176.117 0.010 0.000 0.999 8 I CA -0.357 60.878 61.300 -0.108 0.000 1.129 8 I CB 1.895 39.808 38.000 -0.145 0.000 1.288 8 I HN 0.532 nan 8.210 nan 0.000 0.444 9 D N 6.289 126.682 120.400 -0.012 0.000 2.441 9 D HA 0.152 4.791 4.640 -0.001 0.000 0.221 9 D C 0.980 177.302 176.300 0.037 0.000 1.156 9 D CA -0.198 53.825 54.000 0.039 0.000 0.896 9 D CB 1.528 42.352 40.800 0.040 0.000 1.028 9 D HN 0.258 nan 8.370 nan 0.000 0.509 10 V N 4.060 124.015 119.914 0.068 0.000 2.380 10 V HA -0.281 3.838 4.120 -0.001 0.000 0.251 10 V C 2.470 178.582 176.094 0.029 0.000 1.063 10 V CA 2.151 64.478 62.300 0.045 0.000 1.055 10 V CB -0.698 31.132 31.823 0.012 0.000 0.657 10 V HN 0.688 nan 8.190 nan 0.000 0.455 11 A N -0.850 121.969 122.820 -0.001 0.000 2.186 11 A HA -0.195 4.125 4.320 -0.001 0.000 0.219 11 A C 2.154 179.767 177.584 0.049 0.000 1.159 11 A CA 1.598 53.637 52.037 0.003 0.000 0.680 11 A CB -0.338 18.663 19.000 0.001 0.000 0.787 11 A HN 0.598 nan 8.150 nan 0.000 0.467 12 K N -1.856 118.579 120.400 0.058 0.000 2.358 12 K HA 0.147 4.466 4.320 -0.001 0.000 0.200 12 K C -0.139 176.511 176.600 0.084 0.000 1.030 12 K CA -0.302 56.031 56.287 0.077 0.000 1.097 12 K CB 0.187 32.736 32.500 0.081 0.000 0.862 12 K HN 0.374 nan 8.250 nan 0.000 0.534 13 C N 2.706 122.067 119.300 0.101 0.000 2.585 13 C HA 0.062 4.521 4.460 -0.001 0.000 0.406 13 C C 1.440 176.545 174.990 0.192 0.000 1.312 13 C CA -0.032 59.060 59.018 0.123 0.000 1.924 13 C CB -0.015 27.833 27.740 0.180 0.000 2.578 13 C HN 0.564 nan 8.230 nan 0.000 0.580 14 Q N 1.714 121.550 119.800 0.060 0.000 2.171 14 Q HA 0.199 4.538 4.340 -0.001 0.000 0.218 14 Q C 0.227 176.053 176.000 -0.289 0.000 0.822 14 Q CA 0.174 55.985 55.803 0.013 0.000 0.987 14 Q CB 0.086 28.847 28.738 0.038 0.000 1.144 14 Q HN 0.738 nan 8.270 nan 0.000 0.494 15 D N 0.203 120.351 120.400 -0.421 0.000 2.772 15 D HA -0.203 4.436 4.640 -0.001 0.000 0.233 15 D C 0.571 176.732 176.300 -0.231 0.000 1.143 15 D CA 1.024 54.714 54.000 -0.517 0.000 0.700 15 D CB -1.418 38.663 40.800 -1.200 0.000 1.076 15 D HN 0.674 nan 8.370 nan 0.000 0.430 16 C N -1.487 117.746 119.300 -0.111 0.000 2.456 16 C HA 0.191 4.650 4.460 -0.001 0.000 0.279 16 C C 1.420 176.406 174.990 -0.007 0.000 1.427 16 C CA 0.390 59.380 59.018 -0.047 0.000 1.778 16 C CB -0.857 26.869 27.740 -0.022 0.000 1.842 16 C HN 0.631 nan 8.230 nan 0.000 0.531 17 N N 1.170 119.882 118.700 0.020 0.000 2.818 17 N HA -0.166 4.574 4.740 -0.001 0.000 0.250 17 N C -0.061 175.503 175.510 0.089 0.000 1.108 17 N CA 0.719 53.829 53.050 0.100 0.000 0.745 17 N CB -1.385 37.193 38.487 0.151 0.000 1.104 17 N HN 0.623 nan 8.380 nan 0.000 0.557 18 N N 0.580 119.314 118.700 0.056 0.000 2.188 18 N HA -0.034 4.705 4.740 -0.001 0.000 0.184 18 N C 1.841 177.377 175.510 0.044 0.000 1.018 18 N CA 1.558 54.623 53.050 0.026 0.000 0.858 18 N CB -0.351 38.141 38.487 0.008 0.000 0.989 18 N HN 0.489 nan 8.380 nan 0.000 0.426 19 C N 0.575 119.938 119.300 0.105 0.000 2.437 19 C HA -0.131 4.328 4.460 -0.001 0.000 0.284 19 C C 2.361 177.431 174.990 0.134 0.000 1.208 19 C CA 0.146 59.228 59.018 0.106 0.000 1.764 19 C CB -1.663 26.193 27.740 0.193 0.000 2.039 19 C HN 0.368 nan 8.230 nan 0.000 0.444 20 F N 1.651 121.606 119.950 0.009 0.000 2.063 20 F HA -0.272 4.254 4.527 -0.001 0.000 0.297 20 F C 2.358 178.130 175.800 -0.048 0.000 1.099 20 F CA 2.297 60.288 58.000 -0.014 0.000 1.220 20 F CB -0.877 38.117 39.000 -0.010 0.000 0.972 20 F HN 0.124 nan 8.300 nan 0.000 0.487 21 M N 0.425 119.919 119.600 -0.175 0.000 2.358 21 M HA 0.010 4.490 4.480 -0.001 0.000 0.264 21 M C 2.257 178.439 176.300 -0.195 0.000 1.064 21 M CA 1.469 56.593 55.300 -0.292 0.000 1.093 21 M CB -1.125 31.371 32.600 -0.172 0.000 1.401 21 M HN 0.217 nan 8.290 nan 0.000 0.440 22 G N -1.400 107.338 108.800 -0.103 0.000 2.394 22 G HA2 -0.174 3.785 3.960 -0.001 0.000 0.214 22 G HA3 -0.174 3.785 3.960 -0.001 0.000 0.214 22 G C 1.586 176.416 174.900 -0.115 0.000 1.176 22 G CA 0.841 45.888 45.100 -0.089 0.000 0.786 22 G HN 0.499 nan 8.290 nan 0.000 0.533 23 C N 0.686 119.956 119.300 -0.051 0.000 2.436 23 C HA -0.018 4.442 4.460 -0.001 0.000 0.277 23 C C 3.048 177.952 174.990 -0.143 0.000 1.241 23 C CA 1.078 60.105 59.018 0.015 0.000 1.721 23 C CB -0.740 27.085 27.740 0.143 0.000 2.043 23 C HN 0.425 nan 8.230 nan 0.000 0.472 24 M N 0.527 119.984 119.600 -0.239 0.000 2.113 24 M HA -0.228 4.251 4.480 -0.001 0.000 0.255 24 M C 1.847 178.004 176.300 -0.239 0.000 1.073 24 M CA 2.314 57.432 55.300 -0.304 0.000 1.091 24 M CB -1.451 30.887 32.600 -0.437 0.000 1.309 24 M HN 0.452 nan 8.290 nan 0.000 0.407 25 D N 0.006 120.275 120.400 -0.218 0.000 2.149 25 D HA -0.208 4.432 4.640 -0.001 0.000 0.198 25 D C 1.830 178.024 176.300 -0.178 0.000 0.990 25 D CA 1.599 55.495 54.000 -0.174 0.000 0.839 25 D CB 0.031 40.746 40.800 -0.141 0.000 0.948 25 D HN 0.326 nan 8.370 nan 0.000 0.460 26 E N -1.407 118.634 120.200 -0.264 0.000 2.170 26 E HA -0.061 4.288 4.350 -0.001 0.000 0.191 26 E C 1.476 177.877 176.600 -0.331 0.000 0.981 26 E CA 1.070 57.260 56.400 -0.349 0.000 0.830 26 E CB 0.064 29.390 29.700 -0.623 0.000 0.775 26 E HN 0.465 nan 8.360 nan 0.000 0.470 27 H N -1.236 117.829 119.070 -0.007 0.000 2.788 27 H HA 0.168 4.724 4.556 -0.001 0.000 0.262 27 H C 1.525 176.758 175.328 -0.158 0.000 0.968 27 H CA 0.407 56.432 56.048 -0.038 0.000 1.218 27 H CB 0.279 29.930 29.762 -0.185 0.000 1.443 27 H HN 0.128 nan 8.280 nan 0.000 0.478 28 E N 1.642 121.768 120.200 -0.124 0.000 2.031 28 E HA -0.094 4.255 4.350 -0.001 0.000 0.193 28 E C 1.662 178.180 176.600 -0.137 0.000 0.994 28 E CA 0.694 57.000 56.400 -0.157 0.000 0.800 28 E CB 0.011 29.596 29.700 -0.191 0.000 0.752 28 E HN 0.316 nan 8.360 nan 0.000 0.447 29 L N 1.043 122.181 121.223 -0.143 0.000 2.628 29 L HA 0.113 4.453 4.340 -0.001 0.000 0.229 29 L C -0.091 176.661 176.870 -0.196 0.000 1.137 29 L CA 0.005 54.756 54.840 -0.148 0.000 0.909 29 L CB 0.138 42.117 42.059 -0.132 0.000 1.137 29 L HN -0.040 nan 8.230 nan 0.000 0.470 30 N N 0.247 118.805 118.700 -0.237 0.000 2.328 30 N HA 0.394 5.134 4.740 -0.001 0.000 0.299 30 N C -0.976 174.221 175.510 -0.522 0.000 1.179 30 N CA -0.418 52.363 53.050 -0.449 0.000 0.793 30 N CB 1.820 39.971 38.487 -0.561 0.000 1.366 30 N HN 0.014 nan 8.380 nan 0.000 0.493 31 E N 0.307 120.054 120.200 -0.755 0.000 2.248 31 E HA 0.340 4.689 4.350 -0.001 0.000 0.267 31 E C -1.063 175.080 176.600 -0.762 0.000 0.877 31 E CA -0.475 55.606 56.400 -0.531 0.000 0.759 31 E CB 1.928 31.459 29.700 -0.283 0.000 1.182 31 E HN 0.415 nan 8.360 nan 0.000 0.418 32 W N 3.725 125.007 121.300 -0.030 0.000 2.443 32 W HA 0.317 4.976 4.660 -0.001 0.000 0.303 32 W C -2.365 174.228 176.519 0.123 0.000 0.991 32 W CA -2.071 55.259 57.345 -0.025 0.000 1.522 32 W CB 1.143 30.456 29.460 -0.245 0.000 1.315 32 W HN 0.282 nan 8.180 nan 0.000 0.419 33 P HA 0.043 nan 4.420 nan 0.000 0.260 33 P C 1.006 178.437 177.300 0.218 0.000 1.185 33 P CA 1.718 64.932 63.100 0.190 0.000 0.763 33 P CB 0.641 32.416 31.700 0.126 0.000 0.776 34 G N 1.898 110.753 108.800 0.093 0.000 2.234 34 G HA2 -0.325 3.635 3.960 -0.001 0.000 0.235 34 G HA3 -0.325 3.635 3.960 -0.001 0.000 0.235 34 G C 0.487 175.242 174.900 -0.242 0.000 0.997 34 G CA -0.037 45.002 45.100 -0.101 0.000 0.623 34 G HN 0.489 nan 8.290 nan 0.000 0.514 35 Y N -0.218 120.166 120.300 0.141 0.000 2.678 35 Y HA 0.585 5.135 4.550 -0.001 0.000 0.274 35 Y C 1.368 177.322 175.900 0.089 0.000 1.114 35 Y CA 0.971 59.146 58.100 0.125 0.000 1.274 35 Y CB 0.876 39.419 38.460 0.139 0.000 1.438 35 Y HN 0.440 nan 8.280 nan 0.000 0.493 36 T N -0.490 114.251 114.554 0.311 0.000 2.907 36 T HA 0.660 5.009 4.350 -0.001 0.000 0.344 36 T C -1.358 173.461 174.700 0.198 0.000 1.675 36 T CA -0.326 61.896 62.100 0.202 0.000 1.076 36 T CB 0.587 69.565 68.868 0.183 0.000 1.483 36 T HN 0.317 nan 8.240 nan 0.000 0.487 37 A N 2.144 125.042 122.820 0.129 0.000 2.249 37 A HA 0.790 5.110 4.320 -0.001 0.000 0.281 37 A C 0.836 178.487 177.584 0.113 0.000 1.127 37 A CA 0.110 52.190 52.037 0.073 0.000 0.833 37 A CB -0.094 18.924 19.000 0.030 0.000 1.140 37 A HN 1.722 nan 8.150 nan 0.000 0.502 38 S N 0.029 115.746 115.700 0.028 0.000 2.568 38 S HA 0.294 4.763 4.470 -0.001 0.000 0.282 38 S C 0.322 174.964 174.600 0.070 0.000 1.338 38 S CA -0.186 58.025 58.200 0.019 0.000 1.045 38 S CB -0.046 63.113 63.200 -0.067 0.000 0.873 38 S HN 0.810 nan 8.310 nan 0.000 0.516 39 M N 2.208 121.820 119.600 0.019 0.000 2.243 39 M HA 0.125 4.605 4.480 -0.001 0.000 0.341 39 M C 0.153 176.367 176.300 -0.144 0.000 1.130 39 M CA -0.081 55.168 55.300 -0.084 0.000 1.162 39 M CB 0.573 32.862 32.600 -0.519 0.000 1.497 39 M HN 0.909 nan 8.290 nan 0.000 0.456 40 Q N 3.801 123.480 119.800 -0.201 0.000 2.274 40 Q HA 0.257 4.597 4.340 -0.001 0.000 0.256 40 Q C -0.901 174.843 176.000 -0.426 0.000 0.927 40 Q CA -0.487 55.071 55.803 -0.409 0.000 0.939 40 Q CB 0.892 29.158 28.738 -0.786 0.000 1.201 40 Q HN 0.703 nan 8.270 nan 0.000 0.426 41 R N 1.964 122.304 120.500 -0.266 0.000 2.502 41 R HA 0.077 4.417 4.340 -0.001 0.000 0.292 41 R C 0.878 177.088 176.300 -0.150 0.000 0.998 41 R CA 1.492 57.483 56.100 -0.182 0.000 1.056 41 R CB 0.159 30.384 30.300 -0.125 0.000 0.939 41 R HN 1.047 nan 8.270 nan 0.000 0.411 42 G N 1.499 110.265 108.800 -0.058 0.000 2.278 42 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.210 42 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.210 42 G C -0.090 174.870 174.900 0.100 0.000 1.000 42 G CA -0.504 44.622 45.100 0.043 0.000 0.635 42 G HN 0.726 nan 8.290 nan 0.000 0.495 43 H N 0.751 119.757 119.070 -0.107 0.000 2.707 43 H HA 0.515 5.070 4.556 -0.001 0.000 0.359 43 H C 0.476 175.525 175.328 -0.464 0.000 1.113 43 H CA -0.220 55.594 56.048 -0.390 0.000 1.422 43 H CB 0.562 30.199 29.762 -0.209 0.000 1.443 43 H HN 0.142 nan 8.280 nan 0.000 0.591 44 R N 3.227 123.256 120.500 -0.784 0.000 2.724 44 R HA 0.009 4.349 4.340 -0.001 0.000 0.284 44 R C -0.072 176.200 176.300 -0.045 0.000 1.481 44 R CA -0.415 55.462 56.100 -0.373 0.000 1.652 44 R CB 0.352 30.469 30.300 -0.304 0.000 1.175 44 R HN 0.698 nan 8.270 nan 0.000 0.613 45 W N 0.763 121.986 121.300 -0.127 0.000 2.342 45 W HA -0.100 4.559 4.660 -0.001 0.000 0.297 45 W C 0.879 177.438 176.519 0.066 0.000 1.213 45 W CA 0.395 57.756 57.345 0.026 0.000 1.251 45 W CB -0.128 29.353 29.460 0.036 0.000 1.136 45 W HN 0.248 nan 8.180 nan 0.000 0.526 46 M N 1.774 121.538 119.600 0.274 0.000 2.047 46 M HA 0.244 4.723 4.480 -0.001 0.000 0.342 46 M C -0.999 175.303 176.300 0.002 0.000 1.058 46 M CA -0.380 55.027 55.300 0.179 0.000 0.991 46 M CB 0.357 33.092 32.600 0.225 0.000 1.474 46 M HN -0.237 nan 8.290 nan 0.000 0.419 47 N N 5.715 124.437 118.700 0.037 0.000 2.476 47 N HA 0.400 5.139 4.740 -0.001 0.000 0.257 47 N C -1.650 173.854 175.510 -0.010 0.000 0.970 47 N CA -0.325 52.704 53.050 -0.034 0.000 0.938 47 N CB 0.746 39.277 38.487 0.074 0.000 1.144 47 N HN 0.810 nan 8.380 nan 0.000 0.500 48 I N 2.931 123.468 120.570 -0.054 0.000 2.281 48 I HA 0.138 4.307 4.170 -0.001 0.000 0.293 48 I C 0.570 176.724 176.117 0.062 0.000 1.085 48 I CA -0.541 60.767 61.300 0.012 0.000 1.257 48 I CB 0.434 38.437 38.000 0.004 0.000 1.430 48 I HN 0.199 nan 8.210 nan 0.000 0.489 49 E N 6.993 127.227 120.200 0.057 0.000 2.373 49 E HA 0.301 4.651 4.350 -0.001 0.000 0.267 49 E C -0.272 176.554 176.600 0.376 0.000 1.032 49 E CA -0.149 56.346 56.400 0.158 0.000 0.889 49 E CB 1.044 30.774 29.700 0.051 0.000 0.984 49 E HN 0.466 nan 8.360 nan 0.000 0.425 50 R N 2.105 122.837 120.500 0.385 0.000 2.480 50 R HA 0.485 4.825 4.340 -0.001 0.000 0.306 50 R C 0.061 176.436 176.300 0.124 0.000 0.958 50 R CA -0.628 55.679 56.100 0.347 0.000 0.861 50 R CB 2.271 32.769 30.300 0.331 0.000 1.171 50 R HN 0.256 nan 8.270 nan 0.000 0.445 51 R N 2.327 122.761 120.500 -0.108 0.000 2.515 51 R HA 0.200 4.539 4.340 -0.001 0.000 0.291 51 R C -1.012 175.113 176.300 -0.290 0.000 1.046 51 R CA -0.417 55.491 56.100 -0.319 0.000 0.914 51 R CB 1.703 31.513 30.300 -0.816 0.000 1.191 51 R HN 0.660 nan 8.270 nan 0.000 0.435 52 E N 3.296 123.384 120.200 -0.187 0.000 2.277 52 E HA 0.358 4.708 4.350 -0.001 0.000 0.274 52 E C -0.551 175.966 176.600 -0.138 0.000 1.022 52 E CA -0.627 55.692 56.400 -0.135 0.000 0.853 52 E CB 1.736 31.394 29.700 -0.070 0.000 1.086 52 E HN 0.338 nan 8.360 nan 0.000 0.397 53 R N 0.731 121.174 120.500 -0.095 0.000 2.686 53 R HA 0.569 4.908 4.340 -0.001 0.000 0.283 53 R C -0.048 176.197 176.300 -0.091 0.000 0.978 53 R CA -0.351 55.675 56.100 -0.125 0.000 0.897 53 R CB 2.069 32.300 30.300 -0.115 0.000 1.192 53 R HN 0.803 nan 8.270 nan 0.000 0.457 54 G N 0.929 109.617 108.800 -0.186 0.000 2.693 54 G HA2 -0.261 3.698 3.960 -0.001 0.000 0.226 54 G HA3 -0.261 3.698 3.960 -0.001 0.000 0.226 54 G C -0.569 174.299 174.900 -0.053 0.000 1.354 54 G CA -0.239 44.779 45.100 -0.136 0.000 0.873 54 G HN 0.789 nan 8.290 nan 0.000 0.562 55 T N -2.981 111.555 114.554 -0.030 0.000 2.906 55 T HA 0.590 4.939 4.350 -0.001 0.000 0.295 55 T C -0.206 174.507 174.700 0.022 0.000 1.061 55 T CA -0.041 62.064 62.100 0.008 0.000 1.000 55 T CB 2.068 70.939 68.868 0.004 0.000 1.103 55 T HN 1.688 nan 8.240 nan 0.000 0.486 56 Y N 4.101 124.374 120.300 -0.045 0.000 2.811 56 Y HA 0.260 4.810 4.550 -0.000 0.000 0.334 56 Y C -1.249 174.610 175.900 -0.068 0.000 1.247 56 Y CA -0.881 57.188 58.100 -0.051 0.000 1.526 56 Y CB 0.785 39.222 38.460 -0.038 0.000 1.284 56 Y HN 0.532 nan 8.280 nan 0.000 0.586 57 P HA 0.132 nan 4.420 nan 0.000 0.267 57 P C -0.466 176.520 177.300 -0.522 0.000 1.289 57 P CA 0.454 62.853 63.100 -1.169 0.000 0.866 57 P CB 0.419 31.290 31.700 -1.382 0.000 1.309 58 R N 1.336 121.632 120.500 -0.341 0.000 3.585 58 R HA 0.217 4.557 4.340 -0.001 0.000 0.324 58 R C 0.096 176.350 176.300 -0.078 0.000 1.372 58 R CA -0.266 55.691 56.100 -0.238 0.000 1.291 58 R CB -0.244 29.899 30.300 -0.261 0.000 1.470 58 R HN 0.392 nan 8.270 nan 0.000 0.633 59 N N -0.158 118.507 118.700 -0.059 0.000 2.502 59 N HA 0.322 5.062 4.740 -0.001 0.000 0.280 59 N C -0.756 174.772 175.510 0.031 0.000 1.223 59 N CA -0.788 52.284 53.050 0.038 0.000 0.966 59 N CB 1.046 39.550 38.487 0.027 0.000 1.203 59 N HN 0.007 nan 8.380 nan 0.000 0.565 60 D N -1.087 119.352 120.400 0.064 0.000 2.665 60 D HA 0.446 5.085 4.640 -0.001 0.000 0.287 60 D C -1.353 174.933 176.300 -0.022 0.000 1.266 60 D CA -0.594 53.415 54.000 0.016 0.000 0.830 60 D CB 1.266 42.073 40.800 0.011 0.000 1.356 60 D HN 0.628 nan 8.370 nan 0.000 0.437 61 I N -0.149 120.375 120.570 -0.078 0.000 2.827 61 I HA 0.451 4.621 4.170 -0.001 0.000 0.298 61 I C -1.850 174.073 176.117 -0.324 0.000 1.235 61 I CA -0.576 60.603 61.300 -0.201 0.000 1.021 61 I CB 1.878 39.764 38.000 -0.190 0.000 1.259 61 I HN 0.373 nan 8.210 nan 0.000 0.427 62 N N 4.963 123.386 118.700 -0.462 0.000 2.329 62 N HA 0.486 5.225 4.740 -0.001 0.000 0.282 62 N C -2.014 173.223 175.510 -0.455 0.000 1.198 62 N CA -0.412 52.408 53.050 -0.384 0.000 0.790 62 N CB 2.250 40.678 38.487 -0.098 0.000 1.579 62 N HN 0.396 nan 8.380 nan 0.000 0.475 63 Y N -0.186 120.237 120.300 0.206 0.000 2.485 63 Y HA 0.485 5.034 4.550 -0.001 0.000 0.345 63 Y C 0.352 176.265 175.900 0.023 0.000 0.998 63 Y CA -0.920 57.290 58.100 0.184 0.000 1.059 63 Y CB 2.200 40.717 38.460 0.095 0.000 1.234 63 Y HN 0.181 nan 8.280 nan 0.000 0.461 64 R N 3.184 123.654 120.500 -0.050 0.000 2.407 64 R HA 0.435 4.774 4.340 -0.001 0.000 0.298 64 R C -3.182 173.039 176.300 -0.131 0.000 1.166 64 R CA -1.972 53.919 56.100 -0.348 0.000 1.006 64 R CB 1.147 30.754 30.300 -1.155 0.000 1.145 64 R HN 0.348 nan 8.270 nan 0.000 0.538 65 P HA 0.055 nan 4.420 nan 0.000 0.267 65 P C -1.123 176.293 177.300 0.195 0.000 1.205 65 P CA 0.333 63.513 63.100 0.133 0.000 0.765 65 P CB 1.007 32.806 31.700 0.166 0.000 0.828 66 T N 5.387 120.032 114.554 0.152 0.000 3.077 66 T HA 0.324 4.673 4.350 -0.001 0.000 0.359 66 T C -2.322 172.480 174.700 0.170 0.000 1.108 66 T CA -1.332 60.871 62.100 0.173 0.000 1.170 66 T CB 1.151 70.066 68.868 0.078 0.000 1.045 66 T HN 0.280 nan 8.240 nan 0.000 0.505 67 P HA 0.356 nan 4.420 nan 0.000 0.345 67 P C -0.127 177.251 177.300 0.131 0.000 1.344 67 P CA -0.568 62.640 63.100 0.181 0.000 0.803 67 P CB 0.799 32.612 31.700 0.188 0.000 1.876 68 C N 0.768 120.149 119.300 0.134 0.000 2.452 68 C HA 0.275 4.734 4.460 -0.001 0.000 0.379 68 C C 2.201 177.238 174.990 0.080 0.000 1.275 68 C CA -0.524 58.498 59.018 0.005 0.000 2.056 68 C CB -1.180 26.418 27.740 -0.236 0.000 2.506 68 C HN 0.329 nan 8.230 nan 0.000 0.560 69 M N 2.627 122.146 119.600 -0.136 0.000 2.460 69 M HA 0.001 4.480 4.480 -0.001 0.000 0.263 69 M C 1.051 177.345 176.300 -0.011 0.000 1.071 69 M CA 1.066 56.261 55.300 -0.174 0.000 1.096 69 M CB -1.594 30.687 32.600 -0.532 0.000 1.408 69 M HN 0.941 nan 8.290 nan 0.000 0.463 70 H N -0.898 118.090 119.070 -0.138 0.000 2.594 70 H HA -0.144 4.411 4.556 -0.001 0.000 0.316 70 H C 0.468 175.744 175.328 -0.086 0.000 1.107 70 H CA 0.421 56.410 56.048 -0.097 0.000 1.133 70 H CB -2.306 27.412 29.762 -0.074 0.000 1.459 70 H HN 0.595 nan 8.280 nan 0.000 0.411 71 C N -1.296 117.991 119.300 -0.022 0.000 2.634 71 C HA 0.001 4.461 4.460 -0.001 0.000 0.417 71 C C 2.143 177.148 174.990 0.025 0.000 1.334 71 C CA -0.316 58.698 59.018 -0.006 0.000 1.829 71 C CB 0.643 28.382 27.740 -0.002 0.000 2.665 71 C HN 0.666 nan 8.230 nan 0.000 0.614 72 E N 0.807 121.032 120.200 0.041 0.000 2.209 72 E HA -0.193 4.157 4.350 -0.001 0.000 0.196 72 E C 0.918 177.547 176.600 0.048 0.000 0.993 72 E CA 1.083 57.514 56.400 0.052 0.000 0.819 72 E CB -0.072 29.675 29.700 0.078 0.000 0.745 72 E HN 0.809 nan 8.360 nan 0.000 0.477 73 N N 0.250 118.980 118.700 0.049 0.000 2.990 73 N HA 0.257 4.996 4.740 -0.001 0.000 0.288 73 N C -1.281 174.255 175.510 0.044 0.000 1.624 73 N CA -0.388 52.690 53.050 0.046 0.000 0.961 73 N CB 0.591 39.109 38.487 0.052 0.000 1.259 73 N HN -0.051 nan 8.380 nan 0.000 0.489 74 A N 2.375 125.213 122.820 0.031 0.000 2.484 74 A HA 0.240 4.559 4.320 -0.001 0.000 0.268 74 A C -1.566 176.030 177.584 0.020 0.000 1.114 74 A CA -0.960 51.089 52.037 0.021 0.000 0.780 74 A CB 0.395 19.390 19.000 -0.007 0.000 1.061 74 A HN 0.463 nan 8.150 nan 0.000 0.505 75 P HA -0.136 nan 4.420 nan 0.000 0.214 75 P C 1.594 178.897 177.300 0.005 0.000 1.162 75 P CA 1.861 64.972 63.100 0.018 0.000 0.879 75 P CB -0.165 31.547 31.700 0.020 0.000 0.786 76 C N -2.310 116.989 119.300 -0.002 0.000 2.422 76 C HA 0.008 4.467 4.460 -0.001 0.000 0.286 76 C C 2.541 177.524 174.990 -0.012 0.000 1.412 76 C CA -0.091 58.919 59.018 -0.014 0.000 1.786 76 C CB -1.978 25.745 27.740 -0.029 0.000 1.835 76 C HN 0.049 nan 8.230 nan 0.000 0.533 77 V N 1.590 121.498 119.914 -0.010 0.000 2.488 77 V HA -0.026 4.093 4.120 -0.001 0.000 0.246 77 V C 3.008 179.112 176.094 0.016 0.000 1.046 77 V CA 2.019 64.320 62.300 0.002 0.000 1.053 77 V CB -0.969 30.857 31.823 0.005 0.000 0.679 77 V HN 0.629 nan 8.190 nan 0.000 0.458 78 A N -0.560 122.268 122.820 0.014 0.000 1.968 78 A HA -0.105 4.214 4.320 -0.001 0.000 0.217 78 A C 2.043 179.634 177.584 0.012 0.000 1.169 78 A CA 1.284 53.331 52.037 0.016 0.000 0.638 78 A CB -0.155 18.854 19.000 0.015 0.000 0.812 78 A HN 0.519 nan 8.150 nan 0.000 0.446 79 K N -0.873 119.531 120.400 0.007 0.000 2.414 79 K HA 0.151 4.470 4.320 -0.001 0.000 0.204 79 K C 1.363 177.967 176.600 0.006 0.000 1.026 79 K CA 0.429 56.718 56.287 0.004 0.000 1.108 79 K CB 0.530 33.029 32.500 -0.001 0.000 0.855 79 K HN 0.359 nan 8.250 nan 0.000 0.517 80 G N 1.442 110.248 108.800 0.010 0.000 2.712 80 G HA2 -0.181 3.779 3.960 -0.001 0.000 0.212 80 G HA3 -0.181 3.779 3.960 -0.001 0.000 0.212 80 G C 0.653 175.566 174.900 0.023 0.000 1.142 80 G CA -0.140 44.969 45.100 0.014 0.000 0.789 80 G HN 0.370 nan 8.290 nan 0.000 0.535 81 N N -0.449 118.264 118.700 0.022 0.000 2.740 81 N HA -0.226 4.513 4.740 -0.001 0.000 0.248 81 N C 1.442 176.970 175.510 0.030 0.000 1.062 81 N CA 1.526 54.590 53.050 0.022 0.000 0.704 81 N CB -1.317 37.180 38.487 0.018 0.000 0.968 81 N HN 1.054 nan 8.380 nan 0.000 0.547 82 G N -1.703 107.121 108.800 0.041 0.000 2.241 82 G HA2 -0.302 3.657 3.960 -0.001 0.000 0.244 82 G HA3 -0.302 3.657 3.960 -0.001 0.000 0.244 82 G C 1.058 176.003 174.900 0.074 0.000 0.998 82 G CA 1.133 46.265 45.100 0.052 0.000 0.621 82 G HN 1.188 nan 8.290 nan 0.000 0.519 83 A N -0.560 122.296 122.820 0.061 0.000 2.067 83 A HA 0.531 4.851 4.320 -0.001 0.000 0.219 83 A C 1.128 178.757 177.584 0.076 0.000 1.158 83 A CA 1.939 54.015 52.037 0.065 0.000 0.661 83 A CB 0.072 19.101 19.000 0.048 0.000 0.801 83 A HN 1.202 nan 8.150 nan 0.000 0.452 84 V N -0.569 119.386 119.914 0.069 0.000 2.735 84 V HA 0.576 4.696 4.120 -0.001 0.000 0.310 84 V C -0.644 175.510 176.094 0.100 0.000 1.061 84 V CA -0.808 61.502 62.300 0.018 0.000 0.913 84 V CB 1.376 33.172 31.823 -0.045 0.000 1.005 84 V HN 0.485 nan 8.190 nan 0.000 0.428 85 Y N 0.883 121.173 120.300 -0.016 0.000 2.638 85 Y HA 0.799 5.348 4.550 -0.001 0.000 0.339 85 Y C -0.676 175.226 175.900 0.003 0.000 1.084 85 Y CA -1.275 56.821 58.100 -0.006 0.000 1.068 85 Y CB 1.854 40.309 38.460 -0.008 0.000 1.294 85 Y HN 0.572 nan 8.280 nan 0.000 0.480 86 Q N 2.455 122.369 119.800 0.190 0.000 2.321 86 Q HA 0.482 4.821 4.340 -0.001 0.000 0.270 86 Q C -1.029 175.094 176.000 0.204 0.000 1.032 86 Q CA -0.883 54.983 55.803 0.106 0.000 0.784 86 Q CB 1.553 30.332 28.738 0.069 0.000 1.264 86 Q HN 0.890 nan 8.270 nan 0.000 0.448 87 R N 2.015 122.628 120.500 0.188 0.000 2.652 87 R HA 0.145 4.484 4.340 -0.001 0.000 0.272 87 R C 0.580 176.949 176.300 0.115 0.000 1.162 87 R CA -0.407 55.808 56.100 0.191 0.000 1.199 87 R CB 0.522 30.945 30.300 0.206 0.000 1.166 87 R HN 0.723 nan 8.270 nan 0.000 0.597 88 E N 0.939 121.193 120.200 0.090 0.000 2.216 88 E HA -0.138 4.212 4.350 -0.001 0.000 0.192 88 E C 0.669 177.283 176.600 0.024 0.000 0.988 88 E CA 1.144 57.574 56.400 0.050 0.000 0.834 88 E CB 0.028 29.750 29.700 0.036 0.000 0.772 88 E HN 0.570 nan 8.360 nan 0.000 0.479 89 D N -0.780 119.645 120.400 0.041 0.000 2.336 89 D HA 0.019 4.658 4.640 -0.001 0.000 0.229 89 D C 1.276 177.581 176.300 0.009 0.000 1.061 89 D CA 0.795 54.784 54.000 -0.019 0.000 0.875 89 D CB 0.318 41.129 40.800 0.019 0.000 0.904 89 D HN 0.217 nan 8.370 nan 0.000 0.525 90 G N 0.372 109.189 108.800 0.028 0.000 2.308 90 G HA2 -0.276 3.683 3.960 -0.001 0.000 0.221 90 G HA3 -0.276 3.683 3.960 -0.001 0.000 0.221 90 G C 0.299 175.240 174.900 0.068 0.000 1.032 90 G CA -0.102 45.000 45.100 0.003 0.000 0.623 90 G HN 0.417 nan 8.290 nan 0.000 0.506 91 I N 2.235 122.874 120.570 0.115 0.000 2.828 91 I HA 0.183 4.352 4.170 -0.001 0.000 0.292 91 I C 0.710 176.924 176.117 0.163 0.000 1.206 91 I CA 0.189 61.578 61.300 0.149 0.000 1.420 91 I CB 0.752 38.812 38.000 0.100 0.000 1.368 91 I HN -0.023 nan 8.210 nan 0.000 0.556 92 V N 8.484 128.569 119.914 0.285 0.000 2.383 92 V HA 0.377 4.496 4.120 -0.001 0.000 0.275 92 V C 0.222 176.177 176.094 -0.232 0.000 1.036 92 V CA -0.347 61.907 62.300 -0.075 0.000 0.889 92 V CB 1.101 32.815 31.823 -0.183 0.000 0.985 92 V HN 0.460 nan 8.190 nan 0.000 0.459 93 L N 5.665 126.595 121.223 -0.489 0.000 2.381 93 L HA 0.624 4.963 4.340 -0.001 0.000 0.268 93 L C -0.494 176.027 176.870 -0.581 0.000 0.997 93 L CA -0.674 53.840 54.840 -0.544 0.000 0.818 93 L CB 2.498 44.209 42.059 -0.581 0.000 1.310 93 L HN 0.435 nan 8.230 nan 0.000 0.416 94 I N 1.627 122.013 120.570 -0.307 0.000 2.365 94 I HA 0.098 4.267 4.170 -0.001 0.000 0.291 94 I C 0.145 176.238 176.117 -0.040 0.000 1.004 94 I CA -0.210 60.992 61.300 -0.163 0.000 1.311 94 I CB 1.174 39.089 38.000 -0.140 0.000 1.401 94 I HN 0.567 nan 8.210 nan 0.000 0.491 95 D N 9.024 129.474 120.400 0.083 0.000 2.344 95 D HA 0.111 4.750 4.640 -0.001 0.000 0.253 95 D C -1.690 174.648 176.300 0.063 0.000 1.255 95 D CA -1.710 52.381 54.000 0.152 0.000 0.894 95 D CB 1.543 42.445 40.800 0.169 0.000 1.067 95 D HN 0.221 nan 8.370 nan 0.000 0.492 96 P HA -0.198 nan 4.420 nan 0.000 0.218 96 P C 0.901 178.212 177.300 0.018 0.000 1.154 96 P CA 1.281 64.395 63.100 0.025 0.000 0.872 96 P CB 0.433 32.157 31.700 0.041 0.000 0.790 97 E N -0.910 119.305 120.200 0.025 0.000 2.127 97 E HA -0.006 4.344 4.350 -0.001 0.000 0.191 97 E C 1.872 178.489 176.600 0.028 0.000 0.964 97 E CA 0.755 57.167 56.400 0.020 0.000 0.832 97 E CB -0.482 29.227 29.700 0.015 0.000 0.790 97 E HN 0.307 nan 8.360 nan 0.000 0.465 98 K N 0.950 121.371 120.400 0.035 0.000 2.209 98 K HA -0.033 4.287 4.320 -0.001 0.000 0.204 98 K C 1.957 178.587 176.600 0.050 0.000 1.048 98 K CA 1.053 57.364 56.287 0.040 0.000 0.940 98 K CB -0.017 32.510 32.500 0.045 0.000 0.729 98 K HN 0.012 nan 8.250 nan 0.000 0.451 99 A N 1.445 124.295 122.820 0.050 0.000 2.067 99 A HA -0.033 4.287 4.320 -0.001 0.000 0.217 99 A C 0.383 178.021 177.584 0.091 0.000 1.156 99 A CA 0.354 52.431 52.037 0.065 0.000 0.683 99 A CB -0.055 18.972 19.000 0.045 0.000 0.808 99 A HN 0.132 nan 8.150 nan 0.000 0.455 100 K N -0.531 119.904 120.400 0.059 0.000 2.550 100 K HA 0.223 4.543 4.320 -0.001 0.000 0.280 100 K C 1.152 177.837 176.600 0.142 0.000 0.987 100 K CA 0.771 57.098 56.287 0.066 0.000 1.048 100 K CB -0.066 32.454 32.500 0.034 0.000 0.879 100 K HN 0.652 nan 8.250 nan 0.000 0.491 101 G N 2.549 111.500 108.800 0.251 0.000 2.162 101 G HA2 -0.315 3.644 3.960 -0.001 0.000 0.260 101 G HA3 -0.315 3.644 3.960 -0.001 0.000 0.260 101 G C -0.279 174.785 174.900 0.274 0.000 0.976 101 G CA 0.235 45.510 45.100 0.292 0.000 0.655 101 G HN 0.574 nan 8.290 nan 0.000 0.533 102 K N 0.332 120.936 120.400 0.340 0.000 2.484 102 K HA 0.351 4.670 4.320 -0.001 0.000 0.226 102 K C 1.075 177.775 176.600 0.167 0.000 1.031 102 K CA -0.591 55.807 56.287 0.185 0.000 1.026 102 K CB 0.949 33.528 32.500 0.132 0.000 1.412 102 K HN 0.148 nan 8.250 nan 0.000 0.492 103 K N 1.085 121.350 120.400 -0.225 0.000 2.283 103 K HA -0.142 4.177 4.320 -0.001 0.000 0.202 103 K C 0.771 177.258 176.600 -0.189 0.000 1.048 103 K CA 1.159 57.135 56.287 -0.517 0.000 0.948 103 K CB 0.244 32.195 32.500 -0.914 0.000 0.742 103 K HN 0.346 nan 8.250 nan 0.000 0.458 104 E N 1.171 121.305 120.200 -0.111 0.000 2.204 104 E HA -0.149 4.200 4.350 -0.001 0.000 0.195 104 E C 1.654 178.235 176.600 -0.032 0.000 0.990 104 E CA 0.713 57.072 56.400 -0.069 0.000 0.821 104 E CB -0.272 29.400 29.700 -0.047 0.000 0.750 104 E HN 0.227 nan 8.360 nan 0.000 0.477 105 L N 0.285 121.514 121.223 0.009 0.000 2.127 105 L HA -0.199 4.140 4.340 -0.001 0.000 0.211 105 L C 2.130 178.998 176.870 -0.003 0.000 1.089 105 L CA 0.905 55.756 54.840 0.018 0.000 0.757 105 L CB -0.433 41.659 42.059 0.055 0.000 0.899 105 L HN 0.250 nan 8.230 nan 0.000 0.434 106 L N -0.705 120.516 121.223 -0.003 0.000 2.046 106 L HA -0.234 4.105 4.340 -0.001 0.000 0.208 106 L C 2.062 178.898 176.870 -0.057 0.000 1.077 106 L CA 1.296 56.115 54.840 -0.036 0.000 0.747 106 L CB -0.778 41.255 42.059 -0.042 0.000 0.896 106 L HN 0.350 nan 8.230 nan 0.000 0.432 107 D N -0.189 120.177 120.400 -0.056 0.000 2.264 107 D HA -0.124 4.515 4.640 -0.001 0.000 0.208 107 D C 2.038 178.311 176.300 -0.045 0.000 0.966 107 D CA 1.777 55.743 54.000 -0.056 0.000 0.864 107 D CB 0.011 40.777 40.800 -0.057 0.000 0.933 107 D HN 0.445 nan 8.370 nan 0.000 0.499 108 T N -2.118 112.414 114.554 -0.036 0.000 3.163 108 T HA -0.026 4.324 4.350 -0.001 0.000 0.260 108 T C 1.038 175.725 174.700 -0.022 0.000 1.156 108 T CA -0.176 61.908 62.100 -0.027 0.000 1.072 108 T CB -0.453 68.403 68.868 -0.019 0.000 0.937 108 T HN -0.021 nan 8.240 nan 0.000 0.528 109 C N 3.080 122.363 119.300 -0.027 0.000 2.255 109 C HA 0.516 4.975 4.460 -0.001 0.000 0.326 109 C C -1.051 173.923 174.990 -0.028 0.000 1.258 109 C CA -1.729 57.287 59.018 -0.003 0.000 1.676 109 C CB 0.949 28.686 27.740 -0.005 0.000 2.314 109 C HN 0.367 nan 8.230 nan 0.000 0.509 110 P HA -0.029 nan 4.420 nan 0.000 0.223 110 P C 0.317 177.421 177.300 -0.328 0.000 1.151 110 P CA 1.286 64.250 63.100 -0.228 0.000 0.787 110 P CB 0.054 31.544 31.700 -0.349 0.000 0.788 111 Y N -1.291 118.990 120.300 -0.033 0.000 2.503 111 Y HA 0.330 4.879 4.550 -0.001 0.000 0.278 111 Y C 1.725 177.600 175.900 -0.041 0.000 1.111 111 Y CA 0.503 58.588 58.100 -0.025 0.000 1.270 111 Y CB -0.627 37.827 38.460 -0.011 0.000 1.063 111 Y HN -0.096 nan 8.280 nan 0.000 0.548 112 G N 1.012 109.843 108.800 0.052 0.000 2.298 112 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.287 112 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.287 112 G C 0.640 175.494 174.900 -0.076 0.000 1.075 112 G CA 0.555 45.623 45.100 -0.054 0.000 0.960 112 G HN 0.551 nan 8.290 nan 0.000 0.502 113 V N -2.463 117.437 119.914 -0.022 0.000 3.590 113 V HA 0.523 4.642 4.120 -0.001 0.000 0.265 113 V C 1.517 177.625 176.094 0.023 0.000 1.239 113 V CA 1.265 63.593 62.300 0.046 0.000 1.117 113 V CB -0.327 31.529 31.823 0.054 0.000 0.818 113 V HN 0.786 nan 8.190 nan 0.000 0.451 114 M N 0.199 119.718 119.600 -0.135 0.000 2.342 114 M HA 0.664 5.143 4.480 -0.001 0.000 0.332 114 M C -1.247 174.888 176.300 -0.275 0.000 1.166 114 M CA -0.415 54.817 55.300 -0.112 0.000 1.086 114 M CB 1.116 33.646 32.600 -0.116 0.000 1.541 114 M HN 0.050 nan 8.290 nan 0.000 0.462 115 Y N 0.291 120.499 120.300 -0.153 0.000 2.462 115 Y HA 0.372 4.922 4.550 -0.001 0.000 0.346 115 Y C -1.042 174.777 175.900 -0.135 0.000 0.976 115 Y CA -0.892 57.044 58.100 -0.273 0.000 1.044 115 Y CB 1.561 39.525 38.460 -0.826 0.000 1.230 115 Y HN 0.741 nan 8.280 nan 0.000 0.455 116 W N 5.789 127.072 121.300 -0.027 0.000 2.437 116 W HA 0.163 4.822 4.660 -0.001 0.000 0.312 116 W C -0.521 176.199 176.519 0.336 0.000 1.242 116 W CA -0.277 57.138 57.345 0.116 0.000 1.340 116 W CB 0.761 30.269 29.460 0.080 0.000 1.327 116 W HN 0.565 nan 8.180 nan 0.000 0.476 117 N N 4.957 123.514 118.700 -0.239 0.000 2.406 117 N HA -0.061 4.678 4.740 -0.001 0.000 0.251 117 N C 1.012 176.229 175.510 -0.488 0.000 1.069 117 N CA 0.359 53.346 53.050 -0.104 0.000 0.947 117 N CB 0.982 39.436 38.487 -0.055 0.000 1.111 117 N HN 0.456 nan 8.380 nan 0.000 0.497 118 E N 2.954 123.063 120.200 -0.151 0.000 2.038 118 E HA -0.233 4.116 4.350 -0.001 0.000 0.195 118 E C 1.087 177.659 176.600 -0.047 0.000 1.000 118 E CA 1.235 57.630 56.400 -0.009 0.000 0.803 118 E CB -0.010 29.763 29.700 0.123 0.000 0.750 118 E HN 0.774 nan 8.360 nan 0.000 0.448 119 E N 0.409 120.573 120.200 -0.060 0.000 2.077 119 E HA -0.171 4.178 4.350 -0.001 0.000 0.193 119 E C 1.496 178.050 176.600 -0.076 0.000 0.989 119 E CA 0.910 57.280 56.400 -0.049 0.000 0.800 119 E CB 0.233 29.903 29.700 -0.050 0.000 0.746 119 E HN 0.074 nan 8.360 nan 0.000 0.452 120 E N 0.467 120.588 120.200 -0.133 0.000 2.478 120 E HA -0.020 4.330 4.350 -0.001 0.000 0.194 120 E C 0.044 176.516 176.600 -0.214 0.000 1.045 120 E CA 0.044 56.360 56.400 -0.140 0.000 0.868 120 E CB 0.056 29.681 29.700 -0.124 0.000 0.885 120 E HN 0.261 nan 8.360 nan 0.000 0.505 121 N N 0.428 118.926 118.700 -0.336 0.000 2.727 121 N HA -0.178 4.562 4.740 -0.001 0.000 0.249 121 N C -0.717 174.374 175.510 -0.699 0.000 1.048 121 N CA 0.776 53.594 53.050 -0.387 0.000 0.714 121 N CB -1.214 37.291 38.487 0.030 0.000 0.959 121 N HN 0.094 nan 8.380 nan 0.000 0.544 122 V N -1.176 118.071 119.914 -1.112 0.000 3.216 122 V HA 0.796 4.916 4.120 -0.001 0.000 0.302 122 V C -0.931 174.826 176.094 -0.561 0.000 1.286 122 V CA -0.338 61.574 62.300 -0.646 0.000 1.048 122 V CB 2.178 33.861 31.823 -0.233 0.000 1.081 122 V HN 0.289 nan 8.190 nan 0.000 0.442 123 A N 3.321 126.095 122.820 -0.076 0.000 2.340 123 A HA 0.820 5.139 4.320 -0.001 0.000 0.268 123 A C -0.428 177.123 177.584 -0.054 0.000 1.100 123 A CA -0.258 51.813 52.037 0.057 0.000 0.803 123 A CB 0.672 19.752 19.000 0.134 0.000 1.043 123 A HN 0.835 nan 8.150 nan 0.000 0.488 124 Q N 0.117 119.883 119.800 -0.057 0.000 2.421 124 Q HA 0.604 4.944 4.340 -0.001 0.000 0.280 124 Q C -1.143 174.571 176.000 -0.478 0.000 1.085 124 Q CA -0.909 54.768 55.803 -0.210 0.000 0.807 124 Q CB 2.789 31.578 28.738 0.086 0.000 1.405 124 Q HN 0.876 nan 8.270 nan 0.000 0.419 125 K N -1.678 118.087 120.400 -1.058 0.000 2.770 125 K HA 0.357 4.677 4.320 -0.001 0.000 0.289 125 K C -1.255 174.624 176.600 -1.201 0.000 1.051 125 K CA -0.772 54.849 56.287 -1.111 0.000 0.814 125 K CB 0.080 32.323 32.500 -0.429 0.000 1.512 125 K HN 0.574 nan 8.250 nan 0.000 0.368 126 C N 2.012 121.005 119.300 -0.513 0.000 2.437 126 C HA 0.182 4.641 4.460 -0.001 0.000 0.399 126 C C 1.461 176.374 174.990 -0.129 0.000 1.478 126 C CA 1.168 60.105 59.018 -0.134 0.000 1.538 126 C CB -1.041 26.759 27.740 0.099 0.000 2.506 126 C HN 0.762 nan 8.230 nan 0.000 0.603 127 T N 2.482 117.019 114.554 -0.030 0.000 3.040 127 T HA 0.142 4.491 4.350 -0.001 0.000 0.266 127 T C 0.892 175.651 174.700 0.099 0.000 1.005 127 T CA 0.271 62.401 62.100 0.051 0.000 0.906 127 T CB -0.226 68.654 68.868 0.020 0.000 1.082 127 T HN 0.977 nan 8.240 nan 0.000 0.531 128 M N 1.342 120.970 119.600 0.047 0.000 2.461 128 M HA -0.231 4.248 4.480 -0.001 0.000 0.203 128 M C 0.015 176.181 176.300 -0.222 0.000 0.428 128 M CA 0.315 55.524 55.300 -0.152 0.000 0.509 128 M CB -2.192 30.185 32.600 -0.371 0.000 1.851 128 M HN 0.683 nan 8.290 nan 0.000 0.834 129 C N -0.669 118.561 119.300 -0.117 0.000 3.139 129 C HA -0.175 4.284 4.460 -0.001 0.000 0.246 129 C C 2.024 176.717 174.990 -0.496 0.000 1.420 129 C CA 0.529 59.366 59.018 -0.302 0.000 2.166 129 C CB -3.064 24.349 27.740 -0.544 0.000 1.420 129 C HN 0.889 nan 8.230 nan 0.000 0.484 130 A N 1.231 123.910 122.820 -0.235 0.000 1.978 130 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 130 A C 2.115 179.475 177.584 -0.373 0.000 1.170 130 A CA 1.936 53.879 52.037 -0.158 0.000 0.636 130 A CB -0.624 18.483 19.000 0.177 0.000 0.810 130 A HN 1.033 nan 8.150 nan 0.000 0.448 131 H N -0.754 117.757 119.070 -0.931 0.000 2.457 131 H HA 0.026 4.581 4.556 -0.001 0.000 0.294 131 H C 1.731 176.586 175.328 -0.789 0.000 1.064 131 H CA 1.413 56.627 56.048 -1.391 0.000 1.330 131 H CB -0.582 28.110 29.762 -1.784 0.000 1.395 131 H HN 0.468 nan 8.280 nan 0.000 0.541 132 L N 0.381 120.801 121.223 -1.338 0.000 2.127 132 L HA -0.009 4.330 4.340 -0.001 0.000 0.203 132 L C 2.799 179.422 176.870 -0.412 0.000 1.080 132 L CA 0.351 54.582 54.840 -1.015 0.000 0.768 132 L CB -0.171 41.063 42.059 -1.375 0.000 0.924 132 L HN 0.151 nan 8.230 nan 0.000 0.444 133 L N -0.377 120.637 121.223 -0.348 0.000 2.191 133 L HA -0.179 4.161 4.340 -0.001 0.000 0.212 133 L C 1.277 178.154 176.870 0.011 0.000 1.103 133 L CA 0.799 55.574 54.840 -0.110 0.000 0.769 133 L CB -0.489 41.439 42.059 -0.218 0.000 0.908 133 L HN 0.272 nan 8.230 nan 0.000 0.438 134 D N -0.843 119.539 120.400 -0.031 0.000 2.328 134 D HA 0.005 4.644 4.640 -0.001 0.000 0.226 134 D C 0.233 176.561 176.300 0.046 0.000 1.066 134 D CA 0.545 54.586 54.000 0.068 0.000 0.861 134 D CB 0.112 41.005 40.800 0.156 0.000 0.912 134 D HN 0.138 nan 8.370 nan 0.000 0.521 135 D N 0.888 121.288 120.400 0.001 0.000 2.440 135 D HA 0.057 4.696 4.640 -0.001 0.000 0.239 135 D C 1.082 177.424 176.300 0.070 0.000 1.084 135 D CA -0.297 53.718 54.000 0.026 0.000 0.843 135 D CB 1.352 42.138 40.800 -0.023 0.000 1.097 135 D HN -0.235 nan 8.370 nan 0.000 0.531 136 E N 1.522 121.759 120.200 0.063 0.000 2.118 136 E HA -0.132 4.218 4.350 -0.001 0.000 0.195 136 E C 1.554 178.184 176.600 0.050 0.000 0.992 136 E CA 0.859 57.291 56.400 0.053 0.000 0.804 136 E CB 0.157 29.883 29.700 0.042 0.000 0.741 136 E HN 0.401 nan 8.360 nan 0.000 0.458 137 S N 0.256 115.995 115.700 0.064 0.000 2.383 137 S HA -0.158 4.311 4.470 -0.001 0.000 0.229 137 S C 0.664 175.325 174.600 0.102 0.000 1.030 137 S CA 0.366 58.606 58.200 0.068 0.000 1.002 137 S CB -0.322 62.924 63.200 0.076 0.000 0.829 137 S HN 0.464 nan 8.310 nan 0.000 0.467 138 W N 2.963 124.201 121.300 -0.103 0.000 2.429 138 W HA 0.301 4.961 4.660 -0.001 0.000 0.431 138 W C 1.149 177.588 176.519 -0.132 0.000 1.038 138 W CA -0.523 56.731 57.345 -0.152 0.000 1.635 138 W CB -0.125 29.201 29.460 -0.224 0.000 1.721 138 W HN 0.267 nan 8.180 nan 0.000 0.366 139 A N 6.507 129.081 122.820 -0.409 0.000 1.948 139 A HA -0.201 4.119 4.320 -0.001 0.000 0.220 139 A C -0.373 176.856 177.584 -0.591 0.000 1.177 139 A CA 1.453 53.244 52.037 -0.409 0.000 0.636 139 A CB -1.597 17.221 19.000 -0.303 0.000 0.815 139 A HN 0.488 nan 8.150 nan 0.000 0.449 140 P HA -0.120 nan 4.420 nan 0.000 0.218 140 P C 0.021 177.012 177.300 -0.514 0.000 1.148 140 P CA 1.139 63.685 63.100 -0.923 0.000 0.822 140 P CB -0.111 30.618 31.700 -1.618 0.000 0.784 141 K N -1.279 118.807 120.400 -0.523 0.000 3.035 141 K HA -0.191 4.129 4.320 -0.001 0.000 0.262 141 K C 0.259 176.905 176.600 0.077 0.000 1.024 141 K CA 0.643 56.900 56.287 -0.050 0.000 0.748 141 K CB -1.998 30.512 32.500 0.017 0.000 1.247 141 K HN 0.410 nan 8.250 nan 0.000 0.482 142 M N -3.498 116.106 119.600 0.006 0.000 2.578 142 M HA 0.552 5.031 4.480 -0.001 0.000 0.276 142 M C -3.080 173.068 176.300 -0.253 0.000 1.245 142 M CA -2.374 52.778 55.300 -0.246 0.000 0.871 142 M CB 2.376 34.933 32.600 -0.072 0.000 1.722 142 M HN -0.341 nan 8.290 nan 0.000 0.473 143 P HA 0.234 nan 4.420 nan 0.000 0.271 143 P C 0.044 177.207 177.300 -0.229 0.000 1.244 143 P CA -0.381 62.441 63.100 -0.462 0.000 0.793 143 P CB 0.488 31.848 31.700 -0.567 0.000 0.984 144 R N 0.447 120.822 120.500 -0.209 0.000 2.073 144 R HA -0.095 4.244 4.340 -0.001 0.000 0.234 144 R C 2.093 178.330 176.300 -0.106 0.000 1.134 144 R CA 1.675 57.712 56.100 -0.104 0.000 0.952 144 R CB -1.995 28.217 30.300 -0.146 0.000 0.850 144 R HN 0.598 nan 8.270 nan 0.000 0.433 145 C N 0.471 119.647 119.300 -0.206 0.000 2.413 145 C HA -0.010 4.450 4.460 -0.001 0.000 0.277 145 C C 2.834 177.526 174.990 -0.498 0.000 1.228 145 C CA 0.410 59.244 59.018 -0.307 0.000 1.731 145 C CB -1.509 25.964 27.740 -0.445 0.000 2.042 145 C HN 0.481 nan 8.230 nan 0.000 0.468 146 A N 0.107 122.504 122.820 -0.704 0.000 1.927 146 A HA -0.299 4.020 4.320 -0.001 0.000 0.220 146 A C 2.266 179.781 177.584 -0.115 0.000 1.185 146 A CA 2.253 53.983 52.037 -0.511 0.000 0.639 146 A CB -1.263 17.544 19.000 -0.322 0.000 0.820 146 A HN 0.865 nan 8.150 nan 0.000 0.451 147 H N -1.135 117.843 119.070 -0.153 0.000 2.436 147 H HA -0.017 4.538 4.556 -0.001 0.000 0.294 147 H C 1.460 176.755 175.328 -0.054 0.000 1.048 147 H CA 1.283 57.295 56.048 -0.060 0.000 1.353 147 H CB 0.125 29.909 29.762 0.037 0.000 1.414 147 H HN 0.443 nan 8.280 nan 0.000 0.536 148 N N 0.094 118.759 118.700 -0.059 0.000 2.457 148 N HA -0.052 4.687 4.740 -0.001 0.000 0.180 148 N C 0.284 175.737 175.510 -0.096 0.000 1.050 148 N CA 0.044 53.042 53.050 -0.086 0.000 0.906 148 N CB -0.222 38.247 38.487 -0.030 0.000 0.968 148 N HN 0.145 nan 8.380 nan 0.000 0.445 149 C N -0.135 119.129 119.300 -0.061 0.000 2.611 149 C HA 0.251 4.711 4.460 -0.001 0.000 0.416 149 C C 1.859 176.727 174.990 -0.203 0.000 1.366 149 C CA 0.110 59.107 59.018 -0.034 0.000 1.761 149 C CB -0.153 27.643 27.740 0.095 0.000 2.619 149 C HN 0.558 nan 8.230 nan 0.000 0.606 150 G N 1.681 110.365 108.800 -0.195 0.000 3.228 150 G HA2 0.104 4.063 3.960 -0.001 0.000 0.245 150 G HA3 0.104 4.063 3.960 -0.001 0.000 0.245 150 G C 0.948 175.653 174.900 -0.325 0.000 1.051 150 G CA 0.100 45.029 45.100 -0.285 0.000 0.809 150 G HN 0.685 nan 8.290 nan 0.000 0.531 151 S N 0.617 116.187 115.700 -0.218 0.000 2.578 151 S HA 0.245 4.715 4.470 -0.001 0.000 0.231 151 S C 0.301 175.004 174.600 0.172 0.000 0.994 151 S CA -0.701 57.510 58.200 0.017 0.000 0.956 151 S CB -0.192 63.045 63.200 0.062 0.000 0.870 151 S HN 0.368 nan 8.310 nan 0.000 0.494 152 F N 0.075 120.060 119.950 0.058 0.000 3.027 152 F HA -0.213 4.313 4.527 -0.001 0.000 0.276 152 F C 1.023 176.845 175.800 0.037 0.000 0.967 152 F CA -0.176 57.861 58.000 0.062 0.000 0.929 152 F CB -2.389 36.638 39.000 0.045 0.000 0.873 152 F HN 0.085 nan 8.300 nan 0.000 0.787 153 V N -1.970 117.988 119.914 0.074 0.000 2.878 153 V HA -0.071 4.049 4.120 -0.001 0.000 0.250 153 V C 0.864 176.839 176.094 -0.197 0.000 1.075 153 V CA 1.065 63.304 62.300 -0.102 0.000 1.096 153 V CB -0.213 31.431 31.823 -0.298 0.000 0.724 153 V HN 0.341 nan 8.190 nan 0.000 0.467 154 Y N 0.029 120.390 120.300 0.101 0.000 2.387 154 Y HA 0.591 5.140 4.550 -0.001 0.000 0.330 154 Y C 0.373 176.356 175.900 0.139 0.000 1.133 154 Y CA -0.819 57.349 58.100 0.113 0.000 1.152 154 Y CB 1.136 39.658 38.460 0.102 0.000 1.215 154 Y HN 0.016 nan 8.280 nan 0.000 0.466 155 E N 2.983 123.375 120.200 0.320 0.000 2.621 155 E HA 0.207 4.556 4.350 -0.001 0.000 0.263 155 E C -1.930 174.839 176.600 0.283 0.000 1.033 155 E CA -0.490 56.057 56.400 0.246 0.000 0.778 155 E CB 0.540 30.332 29.700 0.153 0.000 1.426 155 E HN 0.516 nan 8.360 nan 0.000 0.394 156 F N 5.949 125.991 119.950 0.153 0.000 2.411 156 F HA 0.412 4.938 4.527 -0.001 0.000 0.355 156 F C -1.251 174.636 175.800 0.145 0.000 1.117 156 F CA -0.541 57.542 58.000 0.139 0.000 1.139 156 F CB 0.333 39.389 39.000 0.092 0.000 1.120 156 F HN 0.328 nan 8.300 nan 0.000 0.493 157 L N 3.292 124.267 121.223 -0.413 0.000 2.376 157 L HA 0.627 4.966 4.340 -0.001 0.000 0.258 157 L C -1.387 175.319 176.870 -0.274 0.000 1.013 157 L CA -1.591 53.102 54.840 -0.244 0.000 0.822 157 L CB 1.693 43.713 42.059 -0.064 0.000 1.388 157 L HN 0.500 nan 8.230 nan 0.000 0.413 158 K N 0.236 120.553 120.400 -0.138 0.000 2.604 158 K HA 0.728 5.047 4.320 -0.001 0.000 0.247 158 K C -1.102 175.456 176.600 -0.071 0.000 0.956 158 K CA -0.067 56.125 56.287 -0.158 0.000 0.896 158 K CB 1.435 33.779 32.500 -0.262 0.000 1.131 158 K HN 0.996 nan 8.250 nan 0.000 0.440 159 T N 0.530 115.098 114.554 0.024 0.000 2.618 159 T HA 0.395 4.744 4.350 -0.001 0.000 0.293 159 T C -0.871 173.869 174.700 0.066 0.000 1.093 159 T CA -0.409 61.697 62.100 0.009 0.000 1.061 159 T CB 1.079 69.924 68.868 -0.038 0.000 1.498 159 T HN 0.604 nan 8.240 nan 0.000 0.494 160 T N 0.593 115.153 114.554 0.011 0.000 2.899 160 T HA 0.468 4.818 4.350 -0.001 0.000 0.284 160 T C -2.022 172.681 174.700 0.004 0.000 1.004 160 T CA -1.386 60.730 62.100 0.026 0.000 1.043 160 T CB 0.845 69.709 68.868 -0.006 0.000 1.013 160 T HN 0.296 nan 8.240 nan 0.000 0.518 161 P HA -0.043 nan 4.420 nan 0.000 0.221 161 P C 1.097 178.351 177.300 -0.078 0.000 1.145 161 P CA 0.824 63.933 63.100 0.015 0.000 0.795 161 P CB 0.108 31.863 31.700 0.093 0.000 0.775 162 E N -0.283 119.884 120.200 -0.055 0.000 2.028 162 E HA -0.114 4.235 4.350 -0.001 0.000 0.191 162 E C 2.170 178.709 176.600 -0.102 0.000 0.988 162 E CA 1.560 57.922 56.400 -0.063 0.000 0.799 162 E CB -1.265 28.412 29.700 -0.039 0.000 0.755 162 E HN 0.108 nan 8.360 nan 0.000 0.447 163 A N 0.405 123.157 122.820 -0.113 0.000 1.902 163 A HA -0.181 4.138 4.320 -0.001 0.000 0.217 163 A C 2.163 179.622 177.584 -0.208 0.000 1.181 163 A CA 1.822 53.780 52.037 -0.131 0.000 0.623 163 A CB -0.485 18.450 19.000 -0.109 0.000 0.818 163 A HN 0.248 nan 8.150 nan 0.000 0.443 164 M N 0.347 119.752 119.600 -0.324 0.000 2.086 164 M HA -0.017 4.463 4.480 -0.001 0.000 0.261 164 M C 2.185 178.245 176.300 -0.400 0.000 1.067 164 M CA 1.770 56.762 55.300 -0.513 0.000 1.116 164 M CB -0.786 31.202 32.600 -1.021 0.000 1.348 164 M HN 0.367 nan 8.290 nan 0.000 0.407 165 A N -0.255 122.395 122.820 -0.282 0.000 1.940 165 A HA -0.248 4.071 4.320 -0.001 0.000 0.219 165 A C 2.297 179.789 177.584 -0.154 0.000 1.176 165 A CA 2.199 54.125 52.037 -0.185 0.000 0.631 165 A CB -0.897 18.043 19.000 -0.100 0.000 0.814 165 A HN 0.634 nan 8.150 nan 0.000 0.446 166 K N -0.261 120.054 120.400 -0.141 0.000 2.062 166 K HA -0.138 4.181 4.320 -0.001 0.000 0.205 166 K C 2.164 178.693 176.600 -0.119 0.000 1.051 166 K CA 1.598 57.821 56.287 -0.105 0.000 0.941 166 K CB -0.196 32.253 32.500 -0.086 0.000 0.719 166 K HN 0.430 nan 8.250 nan 0.000 0.440 167 K N 0.483 120.786 120.400 -0.162 0.000 2.057 167 K HA -0.107 4.213 4.320 -0.001 0.000 0.207 167 K C 1.892 178.389 176.600 -0.172 0.000 1.049 167 K CA 1.292 57.484 56.287 -0.159 0.000 0.931 167 K CB 0.054 32.438 32.500 -0.193 0.000 0.714 167 K HN -0.006 nan 8.250 nan 0.000 0.440 168 V N 1.467 121.232 119.914 -0.249 0.000 2.287 168 V HA -0.264 3.855 4.120 -0.001 0.000 0.248 168 V C 2.340 178.374 176.094 -0.101 0.000 1.053 168 V CA 2.274 64.433 62.300 -0.235 0.000 1.027 168 V CB -0.516 31.123 31.823 -0.306 0.000 0.646 168 V HN 0.487 nan 8.190 nan 0.000 0.447 169 E N 0.084 120.235 120.200 -0.082 0.000 2.072 169 E HA -0.242 4.107 4.350 -0.001 0.000 0.191 169 E C 2.196 178.779 176.600 -0.027 0.000 0.985 169 E CA 1.511 57.888 56.400 -0.038 0.000 0.801 169 E CB -0.071 29.608 29.700 -0.035 0.000 0.750 169 E HN 0.729 nan 8.360 nan 0.000 0.452 170 E N 0.214 120.390 120.200 -0.040 0.000 2.077 170 E HA -0.182 4.168 4.350 -0.001 0.000 0.193 170 E C 1.764 178.357 176.600 -0.011 0.000 0.989 170 E CA 1.186 57.570 56.400 -0.025 0.000 0.800 170 E CB -0.001 29.679 29.700 -0.034 0.000 0.746 170 E HN 0.365 nan 8.360 nan 0.000 0.452 171 E N -0.568 119.622 120.200 -0.017 0.000 2.472 171 E HA 0.093 4.442 4.350 -0.001 0.000 0.196 171 E C 0.620 177.242 176.600 0.036 0.000 1.033 171 E CA 0.220 56.625 56.400 0.008 0.000 0.886 171 E CB 0.800 30.499 29.700 -0.001 0.000 0.944 171 E HN 0.319 nan 8.360 nan 0.000 0.492 172 G N 2.180 110.998 108.800 0.030 0.000 2.246 172 G HA2 -0.291 3.669 3.960 -0.001 0.000 0.273 172 G HA3 -0.291 3.669 3.960 -0.001 0.000 0.273 172 G C 0.151 175.109 174.900 0.096 0.000 1.055 172 G CA -0.045 45.093 45.100 0.063 0.000 0.851 172 G HN 0.150 nan 8.290 nan 0.000 0.500 173 L N -0.567 120.696 121.223 0.067 0.000 2.461 173 L HA 0.467 4.806 4.340 -0.001 0.000 0.272 173 L C 0.878 177.882 176.870 0.223 0.000 1.197 173 L CA 0.368 55.282 54.840 0.123 0.000 0.836 173 L CB 0.450 42.513 42.059 0.008 0.000 1.105 173 L HN 0.368 nan 8.230 nan 0.000 0.477 174 E N 0.876 121.259 120.200 0.305 0.000 2.410 174 E HA 0.678 5.027 4.350 -0.001 0.000 0.269 174 E C -1.284 175.513 176.600 0.328 0.000 0.937 174 E CA -0.813 55.770 56.400 0.305 0.000 0.793 174 E CB 2.739 32.585 29.700 0.243 0.000 1.314 174 E HN 0.381 nan 8.360 nan 0.000 0.447 175 V N -2.044 118.013 119.914 0.238 0.000 3.126 175 V HA 0.605 4.724 4.120 -0.001 0.000 0.314 175 V C -0.353 175.870 176.094 0.214 0.000 1.138 175 V CA -1.071 61.338 62.300 0.182 0.000 1.034 175 V CB 1.270 33.088 31.823 -0.009 0.000 1.075 175 V HN 0.591 nan 8.190 nan 0.000 0.442 176 I N 1.358 122.069 120.570 0.235 0.000 2.474 176 I HA 0.329 4.499 4.170 -0.001 0.000 0.287 176 I C 0.620 176.915 176.117 0.296 0.000 1.048 176 I CA -0.438 61.002 61.300 0.235 0.000 1.383 176 I CB 0.879 39.046 38.000 0.278 0.000 1.412 176 I HN 0.810 nan 8.210 nan 0.000 0.531 177 K N 3.928 124.435 120.400 0.178 0.000 3.689 177 K HA -0.183 4.136 4.320 -0.001 0.000 0.276 177 K C -2.111 174.564 176.600 0.125 0.000 0.932 177 K CA -0.220 56.129 56.287 0.103 0.000 0.758 177 K CB -1.003 31.482 32.500 -0.024 0.000 1.500 177 K HN 0.479 nan 8.250 nan 0.000 0.448 178 P HA -0.239 nan 4.420 nan 0.000 0.218 178 P C 1.274 178.623 177.300 0.082 0.000 1.149 178 P CA 1.170 64.337 63.100 0.111 0.000 0.817 178 P CB 0.091 31.856 31.700 0.108 0.000 0.785 179 E N 0.481 120.716 120.200 0.060 0.000 2.331 179 E HA -0.166 4.184 4.350 -0.001 0.000 0.199 179 E C 1.582 178.199 176.600 0.029 0.000 1.008 179 E CA 1.041 57.464 56.400 0.040 0.000 0.843 179 E CB -1.197 28.519 29.700 0.027 0.000 0.761 179 E HN 0.328 nan 8.360 nan 0.000 0.507 180 L N 0.127 121.367 121.223 0.029 0.000 2.313 180 L HA 0.108 4.447 4.340 -0.001 0.000 0.214 180 L C 1.647 178.541 176.870 0.040 0.000 1.119 180 L CA 0.570 55.419 54.840 0.014 0.000 0.809 180 L CB -0.562 41.483 42.059 -0.024 0.000 0.933 180 L HN 0.357 nan 8.230 nan 0.000 0.449 181 G N 0.632 109.470 108.800 0.063 0.000 2.179 181 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 181 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 181 G C 0.893 175.837 174.900 0.074 0.000 1.010 181 G CA 0.728 45.867 45.100 0.065 0.000 0.736 181 G HN 0.428 nan 8.290 nan 0.000 0.513 182 T N -2.420 112.195 114.554 0.102 0.000 3.067 182 T HA 0.287 4.637 4.350 -0.001 0.000 0.257 182 T C 0.954 175.705 174.700 0.085 0.000 1.105 182 T CA 0.970 63.134 62.100 0.106 0.000 1.104 182 T CB -0.053 68.920 68.868 0.176 0.000 0.925 182 T HN 0.904 nan 8.240 nan 0.000 0.498 183 K N 1.351 121.801 120.400 0.084 0.000 4.868 183 K HA -0.095 4.224 4.320 -0.001 0.000 0.324 183 K C -2.855 173.748 176.600 0.006 0.000 0.971 183 K CA -0.174 56.150 56.287 0.061 0.000 1.034 183 K CB -1.340 31.211 32.500 0.084 0.000 1.672 183 K HN 0.372 nan 8.250 nan 0.000 0.426 184 P HA -0.044 nan 4.420 nan 0.000 0.269 184 P C 0.207 177.344 177.300 -0.271 0.000 1.215 184 P CA -0.108 62.879 63.100 -0.188 0.000 0.780 184 P CB 0.511 32.052 31.700 -0.265 0.000 0.898 185 R N 0.662 121.071 120.500 -0.152 0.000 2.468 185 R HA 0.267 4.606 4.340 -0.001 0.000 0.280 185 R C -0.777 175.523 176.300 -0.000 0.000 0.963 185 R CA -0.096 56.020 56.100 0.027 0.000 1.083 185 R CB -0.085 30.233 30.300 0.029 0.000 1.200 185 R HN 0.123 nan 8.270 nan 0.000 0.541 186 V N 2.566 122.333 119.914 -0.244 0.000 2.328 186 V HA 0.328 4.447 4.120 -0.001 0.000 0.278 186 V C -1.035 174.785 176.094 -0.455 0.000 1.021 186 V CA -0.673 61.505 62.300 -0.203 0.000 0.838 186 V CB 0.389 32.110 31.823 -0.169 0.000 0.999 186 V HN 0.119 nan 8.190 nan 0.000 0.447 187 Y N 3.760 123.930 120.300 -0.216 0.000 2.453 187 Y HA 0.646 5.195 4.550 -0.001 0.000 0.326 187 Y C -0.406 175.229 175.900 -0.442 0.000 1.186 187 Y CA -0.830 57.144 58.100 -0.210 0.000 1.200 187 Y CB 1.449 39.880 38.460 -0.048 0.000 1.247 187 Y HN 0.496 nan 8.280 nan 0.000 0.482 188 Y N 0.856 121.272 120.300 0.195 0.000 2.364 188 Y HA 0.384 4.933 4.550 -0.001 0.000 0.340 188 Y C -0.150 175.817 175.900 0.111 0.000 0.975 188 Y CA -1.338 56.826 58.100 0.106 0.000 1.089 188 Y CB 1.756 40.245 38.460 0.049 0.000 1.192 188 Y HN 0.362 nan 8.280 nan 0.000 0.454 189 K N 3.202 123.725 120.400 0.206 0.000 2.185 189 K HA 0.285 4.604 4.320 -0.001 0.000 0.269 189 K C -0.189 176.484 176.600 0.121 0.000 0.987 189 K CA -0.223 56.153 56.287 0.149 0.000 0.865 189 K CB 0.383 32.944 32.500 0.101 0.000 1.090 189 K HN 0.827 nan 8.250 nan 0.000 0.450 190 N N 2.947 121.724 118.700 0.128 0.000 2.776 190 N HA -0.206 4.534 4.740 -0.001 0.000 0.249 190 N C 0.447 175.839 175.510 -0.198 0.000 1.111 190 N CA 0.470 53.503 53.050 -0.028 0.000 0.711 190 N CB -0.956 37.465 38.487 -0.110 0.000 1.065 190 N HN 0.570 nan 8.380 nan 0.000 0.556 191 L N 0.734 121.982 121.223 0.041 0.000 2.265 191 L HA -0.131 4.208 4.340 -0.001 0.000 0.215 191 L C 2.304 179.198 176.870 0.041 0.000 1.117 191 L CA 1.780 56.649 54.840 0.049 0.000 0.782 191 L CB -0.721 41.420 42.059 0.137 0.000 0.914 191 L HN 0.450 nan 8.230 nan 0.000 0.441 192 Y N -1.856 118.518 120.300 0.122 0.000 2.315 192 Y HA -0.161 4.389 4.550 -0.001 0.000 0.288 192 Y C 2.262 178.228 175.900 0.109 0.000 1.154 192 Y CA 0.885 59.050 58.100 0.109 0.000 1.229 192 Y CB -0.985 37.532 38.460 0.095 0.000 0.980 192 Y HN 0.001 nan 8.280 nan 0.000 0.540 193 R N -0.198 119.984 120.500 -0.529 0.000 2.120 193 R HA -0.140 4.200 4.340 -0.001 0.000 0.234 193 R C 1.949 178.230 176.300 -0.032 0.000 1.123 193 R CA 1.597 57.532 56.100 -0.275 0.000 0.975 193 R CB -1.006 29.086 30.300 -0.346 0.000 0.866 193 R HN 0.558 nan 8.270 nan 0.000 0.446 194 F N 0.993 120.863 119.950 -0.133 0.000 2.437 194 F HA 0.071 4.597 4.527 -0.001 0.000 0.288 194 F C 1.907 177.678 175.800 -0.050 0.000 1.085 194 F CA 0.707 58.648 58.000 -0.098 0.000 1.430 194 F CB 0.373 39.296 39.000 -0.129 0.000 1.120 194 F HN -0.069 nan 8.300 nan 0.000 0.556 195 E N -0.173 120.139 120.200 0.187 0.000 2.318 195 E HA -0.003 4.347 4.350 -0.001 0.000 0.193 195 E C 0.473 177.119 176.600 0.076 0.000 0.998 195 E CA 0.300 56.780 56.400 0.133 0.000 0.859 195 E CB 0.306 30.106 29.700 0.167 0.000 0.812 195 E HN 0.126 nan 8.360 nan 0.000 0.492 196 K N 0.685 121.152 120.400 0.111 0.000 2.502 196 K HA 0.374 4.694 4.320 -0.001 0.000 0.252 196 K C 0.163 176.800 176.600 0.062 0.000 1.043 196 K CA -0.548 55.805 56.287 0.111 0.000 0.999 196 K CB 0.552 33.167 32.500 0.192 0.000 1.343 196 K HN -0.101 nan 8.250 nan 0.000 0.513 197 N N -0.514 118.218 118.700 0.053 0.000 2.831 197 N HA 0.417 5.156 4.740 -0.001 0.000 0.276 197 N C -1.122 174.412 175.510 0.040 0.000 1.416 197 N CA -0.418 52.605 53.050 -0.044 0.000 0.799 197 N CB 1.790 40.203 38.487 -0.123 0.000 1.554 197 N HN 0.473 nan 8.380 nan 0.000 0.541 198 Y N -2.729 117.567 120.300 -0.008 0.000 2.677 198 Y HA 0.772 5.322 4.550 -0.000 0.000 0.334 198 Y C -1.235 174.653 175.900 -0.020 0.000 1.154 198 Y CA -1.155 56.941 58.100 -0.007 0.000 1.070 198 Y CB 0.657 39.121 38.460 0.007 0.000 1.294 198 Y HN 0.180 nan 8.280 nan 0.000 0.475 199 V N 1.084 121.189 119.914 0.319 0.000 2.656 199 V HA 0.812 4.931 4.120 -0.001 0.000 0.307 199 V C -0.987 175.211 176.094 0.174 0.000 1.051 199 V CA 0.205 62.637 62.300 0.221 0.000 0.893 199 V CB 1.687 33.640 31.823 0.218 0.000 0.999 199 V HN 1.208 nan 8.190 nan 0.000 0.426 200 T N 4.125 118.657 114.554 -0.037 0.000 2.812 200 T HA 0.957 5.306 4.350 -0.001 0.000 0.294 200 T C -0.840 173.482 174.700 -0.630 0.000 1.159 200 T CA 0.263 62.069 62.100 -0.491 0.000 1.008 200 T CB 1.777 70.446 68.868 -0.332 0.000 1.289 200 T HN 2.023 nan 8.240 nan 0.000 0.514 201 A N -0.093 122.162 122.820 -0.941 0.000 2.452 201 A HA 0.737 5.056 4.320 -0.001 0.000 0.294 201 A C -0.725 176.559 177.584 -0.501 0.000 1.010 201 A CA -0.280 51.402 52.037 -0.592 0.000 0.613 201 A CB 0.416 19.229 19.000 -0.312 0.000 1.363 201 A HN 1.401 nan 8.150 nan 0.000 0.463 202 G N -0.114 108.516 108.800 -0.284 0.000 2.666 202 G HA2 0.618 4.577 3.960 -0.001 0.000 0.303 202 G HA3 0.618 4.577 3.960 -0.001 0.000 0.303 202 G C -1.335 173.633 174.900 0.113 0.000 1.412 202 G CA -0.380 44.654 45.100 -0.109 0.000 0.979 202 G HN 0.554 nan 8.290 nan 0.000 0.507 203 I N 1.857 122.536 120.570 0.182 0.000 2.331 203 I HA 0.391 4.561 4.170 -0.001 0.000 0.292 203 I C 0.077 176.317 176.117 0.205 0.000 0.998 203 I CA -0.346 61.063 61.300 0.182 0.000 1.267 203 I CB 1.559 39.680 38.000 0.202 0.000 1.386 203 I HN 0.217 nan 8.210 nan 0.000 0.476 204 L N 6.510 127.810 121.223 0.128 0.000 2.346 204 L HA 0.684 5.023 4.340 -0.001 0.000 0.276 204 L C -0.877 175.994 176.870 0.003 0.000 1.006 204 L CA -0.914 53.975 54.840 0.082 0.000 0.817 204 L CB 1.942 44.001 42.059 -0.000 0.000 1.272 204 L HN 0.184 nan 8.230 nan 0.000 0.421 205 V N 2.678 122.596 119.914 0.007 0.000 2.443 205 V HA 0.242 4.362 4.120 -0.001 0.000 0.293 205 V C -0.070 176.004 176.094 -0.034 0.000 1.021 205 V CA -0.377 61.863 62.300 -0.101 0.000 0.848 205 V CB 1.384 33.011 31.823 -0.326 0.000 0.998 205 V HN 0.897 nan 8.190 nan 0.000 0.424 206 Q N 3.522 123.293 119.800 -0.047 0.000 2.453 206 Q HA -0.268 4.072 4.340 -0.001 0.000 0.294 206 Q C 1.229 177.219 176.000 -0.017 0.000 1.295 206 Q CA 0.851 56.638 55.803 -0.026 0.000 0.853 206 Q CB -1.325 27.405 28.738 -0.013 0.000 1.193 206 Q HN 1.607 nan 8.270 nan 0.000 0.461 207 G N -0.943 107.837 108.800 -0.033 0.000 2.179 207 G HA2 -0.263 3.696 3.960 -0.001 0.000 0.260 207 G HA3 -0.263 3.696 3.960 -0.001 0.000 0.260 207 G C -0.217 174.661 174.900 -0.037 0.000 0.977 207 G CA 0.369 45.440 45.100 -0.048 0.000 0.641 207 G HN 0.435 nan 8.290 nan 0.000 0.533 208 D N -0.539 119.868 120.400 0.012 0.000 2.575 208 D HA 0.464 5.103 4.640 -0.001 0.000 0.236 208 D C 0.512 176.878 176.300 0.110 0.000 1.075 208 D CA -0.292 53.737 54.000 0.049 0.000 0.860 208 D CB 1.544 42.385 40.800 0.068 0.000 1.475 208 D HN 0.146 nan 8.370 nan 0.000 0.474 209 C N 1.724 121.100 119.300 0.127 0.000 2.523 209 C HA 0.007 4.467 4.460 -0.001 0.000 0.406 209 C C 0.438 175.557 174.990 0.215 0.000 1.449 209 C CA -0.117 59.011 59.018 0.183 0.000 1.588 209 C CB -1.575 26.279 27.740 0.190 0.000 2.514 209 C HN 0.355 nan 8.230 nan 0.000 0.606 210 F N 3.727 123.718 119.950 0.067 0.000 2.388 210 F HA 0.368 4.892 4.527 -0.004 0.000 0.358 210 F C 0.268 176.103 175.800 0.057 0.000 1.122 210 F CA -0.514 57.518 58.000 0.053 0.000 1.056 210 F CB 0.471 39.498 39.000 0.044 0.000 1.155 210 F HN 0.681 nan 8.300 nan 0.000 0.461 211 E N 4.153 124.062 120.200 -0.486 0.000 2.227 211 E HA 0.493 4.842 4.350 -0.001 0.000 0.282 211 E C 0.683 176.944 176.600 -0.564 0.000 1.015 211 E CA 0.248 56.436 56.400 -0.353 0.000 0.823 211 E CB 0.962 30.547 29.700 -0.191 0.000 1.081 211 E HN 0.982 nan 8.360 nan 0.000 0.396 212 G N 2.676 111.323 108.800 -0.255 0.000 2.179 212 G HA2 -0.253 3.706 3.960 -0.001 0.000 0.220 212 G HA3 -0.253 3.706 3.960 -0.001 0.000 0.220 212 G C 0.299 175.210 174.900 0.018 0.000 0.990 212 G CA -0.137 44.866 45.100 -0.162 0.000 0.646 212 G HN 0.860 nan 8.290 nan 0.000 0.517 213 A N 0.352 123.270 122.820 0.162 0.000 2.498 213 A HA 0.533 4.852 4.320 -0.001 0.000 0.239 213 A C 0.579 178.254 177.584 0.150 0.000 1.068 213 A CA 0.694 52.941 52.037 0.350 0.000 0.766 213 A CB 0.229 19.484 19.000 0.425 0.000 1.003 213 A HN 0.426 nan 8.150 nan 0.000 0.497 214 K N 1.544 122.014 120.400 0.118 0.000 2.262 214 K HA 0.460 4.780 4.320 -0.001 0.000 0.282 214 K C -1.172 175.435 176.600 0.012 0.000 1.066 214 K CA -0.310 56.012 56.287 0.058 0.000 0.901 214 K CB 1.432 33.967 32.500 0.058 0.000 1.089 214 K HN 0.402 nan 8.250 nan 0.000 0.476 215 V N 4.004 123.897 119.914 -0.034 0.000 2.417 215 V HA 0.318 4.437 4.120 -0.001 0.000 0.291 215 V C -0.236 175.895 176.094 0.060 0.000 1.024 215 V CA -0.935 61.290 62.300 -0.124 0.000 0.861 215 V CB 1.613 33.090 31.823 -0.576 0.000 0.985 215 V HN 0.421 nan 8.190 nan 0.000 0.436 216 V N 5.811 125.738 119.914 0.021 0.000 2.555 216 V HA 0.530 4.649 4.120 -0.001 0.000 0.302 216 V C -0.571 175.463 176.094 -0.099 0.000 1.038 216 V CA -0.695 61.594 62.300 -0.020 0.000 0.887 216 V CB 1.975 33.783 31.823 -0.024 0.000 0.991 216 V HN 0.675 nan 8.190 nan 0.000 0.434 217 L N 5.421 126.445 121.223 -0.332 0.000 2.313 217 L HA 0.642 4.981 4.340 -0.001 0.000 0.283 217 L C -0.354 176.419 176.870 -0.163 0.000 1.013 217 L CA 0.155 54.777 54.840 -0.363 0.000 0.816 217 L CB 1.123 42.617 42.059 -0.943 0.000 1.236 217 L HN 0.615 nan 8.230 nan 0.000 0.419 218 K N 2.591 122.981 120.400 -0.017 0.000 2.385 218 K HA 0.798 5.117 4.320 -0.001 0.000 0.248 218 K C -1.186 175.470 176.600 0.093 0.000 0.955 218 K CA -0.779 55.521 56.287 0.022 0.000 0.816 218 K CB 2.187 34.686 32.500 -0.002 0.000 1.250 218 K HN 0.638 nan 8.250 nan 0.000 0.434 219 S N -0.373 115.340 115.700 0.021 0.000 2.677 219 S HA 0.574 5.043 4.470 -0.001 0.000 0.283 219 S C 0.569 175.114 174.600 -0.092 0.000 1.159 219 S CA -0.002 58.136 58.200 -0.103 0.000 1.001 219 S CB 1.409 64.475 63.200 -0.223 0.000 1.032 219 S HN 0.950 nan 8.310 nan 0.000 0.487 220 G N 2.272 111.013 108.800 -0.099 0.000 2.347 220 G HA2 0.043 4.002 3.960 -0.001 0.000 0.247 220 G HA3 0.043 4.002 3.960 -0.001 0.000 0.247 220 G C 1.155 176.027 174.900 -0.046 0.000 1.037 220 G CA 0.782 45.839 45.100 -0.071 0.000 0.622 220 G HN 2.438 nan 8.290 nan 0.000 0.521 221 G N -0.870 107.908 108.800 -0.038 0.000 2.613 221 G HA2 0.185 4.145 3.960 -0.001 0.000 0.199 221 G HA3 0.185 4.145 3.960 -0.001 0.000 0.199 221 G C 0.029 174.915 174.900 -0.023 0.000 0.991 221 G CA 0.730 45.814 45.100 -0.027 0.000 0.756 221 G HN 1.616 nan 8.290 nan 0.000 0.515 222 K N 1.025 121.411 120.400 -0.024 0.000 2.292 222 K HA 0.697 5.016 4.320 -0.001 0.000 0.257 222 K C -0.127 176.458 176.600 -0.025 0.000 0.940 222 K CA -0.821 55.453 56.287 -0.022 0.000 0.811 222 K CB 2.485 34.972 32.500 -0.021 0.000 1.120 222 K HN 0.117 nan 8.250 nan 0.000 0.428 223 E N 2.135 122.317 120.200 -0.031 0.000 2.708 223 E HA -0.108 4.241 4.350 -0.001 0.000 0.260 223 E C -0.156 176.411 176.600 -0.054 0.000 0.937 223 E CA 0.000 56.371 56.400 -0.050 0.000 0.953 223 E CB 0.616 30.287 29.700 -0.048 0.000 0.915 223 E HN 0.554 nan 8.360 nan 0.000 0.487 224 V N 3.364 123.226 119.914 -0.087 0.000 3.307 224 V HA 0.368 4.488 4.120 -0.001 0.000 0.244 224 V C 0.262 176.268 176.094 -0.147 0.000 1.196 224 V CA 0.804 63.056 62.300 -0.079 0.000 1.132 224 V CB 0.442 32.252 31.823 -0.021 0.000 0.875 224 V HN 0.752 nan 8.190 nan 0.000 0.468 225 A N -0.077 122.585 122.820 -0.263 0.000 2.586 225 A HA 0.794 5.113 4.320 -0.001 0.000 0.291 225 A C -0.712 176.684 177.584 -0.313 0.000 1.062 225 A CA 0.259 52.122 52.037 -0.290 0.000 0.666 225 A CB 1.585 20.348 19.000 -0.396 0.000 1.281 225 A HN 0.468 nan 8.150 nan 0.000 0.421 226 S N -0.427 115.260 115.700 -0.022 0.000 2.607 226 S HA 1.044 5.513 4.470 -0.001 0.000 0.273 226 S C -0.498 174.289 174.600 0.312 0.000 1.148 226 S CA 0.011 58.297 58.200 0.144 0.000 0.833 226 S CB 1.509 64.740 63.200 0.052 0.000 1.130 226 S HN 2.718 nan 8.310 nan 0.000 0.470 227 A N 0.688 123.659 122.820 0.253 0.000 2.544 227 A HA 0.725 5.044 4.320 -0.001 0.000 0.291 227 A C -1.855 175.762 177.584 0.055 0.000 1.055 227 A CA -0.880 51.239 52.037 0.136 0.000 0.651 227 A CB 0.789 19.853 19.000 0.107 0.000 1.296 227 A HN 0.829 nan 8.150 nan 0.000 0.431 228 E N 0.875 121.097 120.200 0.037 0.000 2.199 228 E HA 0.528 4.877 4.350 -0.001 0.000 0.269 228 E C -0.276 176.345 176.600 0.035 0.000 0.899 228 E CA -0.596 55.822 56.400 0.030 0.000 0.772 228 E CB 1.935 31.649 29.700 0.024 0.000 1.155 228 E HN 0.813 nan 8.360 nan 0.000 0.408 229 T N 0.671 115.260 114.554 0.058 0.000 2.940 229 T HA 0.049 4.398 4.350 -0.001 0.000 0.309 229 T C 0.454 175.168 174.700 0.024 0.000 1.056 229 T CA -0.813 61.334 62.100 0.079 0.000 1.137 229 T CB 0.363 69.316 68.868 0.141 0.000 0.976 229 T HN 0.499 nan 8.240 nan 0.000 0.547 230 N N 1.628 120.335 118.700 0.011 0.000 2.381 230 N HA 0.179 4.918 4.740 -0.001 0.000 0.289 230 N C 0.800 176.294 175.510 -0.028 0.000 1.288 230 N CA -1.105 51.945 53.050 0.000 0.000 0.960 230 N CB -0.389 38.083 38.487 -0.026 0.000 1.116 230 N HN 0.708 nan 8.380 nan 0.000 0.557 231 F N -3.163 116.688 119.950 -0.166 0.000 2.722 231 F HA 0.313 4.840 4.527 -0.000 0.000 0.298 231 F C 0.826 176.450 175.800 -0.294 0.000 1.175 231 F CA -0.007 57.833 58.000 -0.267 0.000 1.462 231 F CB -0.655 38.128 39.000 -0.361 0.000 1.111 231 F HN 0.251 nan 8.300 nan 0.000 0.592 232 F N 0.899 120.588 119.950 -0.435 0.000 2.695 232 F HA 0.399 4.927 4.527 0.003 0.000 0.303 232 F C 1.835 177.578 175.800 -0.095 0.000 1.091 232 F CA 0.169 57.989 58.000 -0.301 0.000 1.300 232 F CB 0.393 39.131 39.000 -0.437 0.000 1.071 232 F HN 0.174 nan 8.300 nan 0.000 0.578 233 G N 1.379 110.228 108.800 0.081 0.000 2.176 233 G HA2 -0.274 3.685 3.960 -0.001 0.000 0.252 233 G HA3 -0.274 3.685 3.960 -0.001 0.000 0.252 233 G C -0.170 174.795 174.900 0.108 0.000 1.024 233 G CA -0.040 45.139 45.100 0.132 0.000 0.755 233 G HN 0.430 nan 8.290 nan 0.000 0.507 234 E N -0.933 119.285 120.200 0.030 0.000 2.221 234 E HA 0.745 5.095 4.350 -0.001 0.000 0.268 234 E C -0.118 176.459 176.600 -0.039 0.000 0.933 234 E CA -0.900 55.451 56.400 -0.081 0.000 0.809 234 E CB 1.446 31.028 29.700 -0.196 0.000 1.190 234 E HN 0.526 nan 8.360 nan 0.000 0.406 235 F N -0.940 118.886 119.950 -0.207 0.000 2.629 235 F HA 0.695 5.221 4.527 -0.002 0.000 0.316 235 F C -0.991 174.567 175.800 -0.403 0.000 1.081 235 F CA -1.185 56.616 58.000 -0.331 0.000 0.954 235 F CB 1.677 40.418 39.000 -0.432 0.000 1.337 235 F HN 0.207 nan 8.300 nan 0.000 0.474 236 K N 2.731 122.925 120.400 -0.344 0.000 2.695 236 K HA 0.388 4.707 4.320 -0.001 0.000 0.255 236 K C -2.344 174.142 176.600 -0.191 0.000 1.016 236 K CA -0.386 55.688 56.287 -0.354 0.000 0.928 236 K CB 0.942 33.220 32.500 -0.369 0.000 1.235 236 K HN 0.777 nan 8.250 nan 0.000 0.467 237 F N 3.314 123.335 119.950 0.119 0.000 2.334 237 F HA 0.181 4.707 4.527 -0.001 0.000 0.365 237 F C 0.887 176.722 175.800 0.058 0.000 1.124 237 F CA -0.688 57.357 58.000 0.075 0.000 1.166 237 F CB 0.653 39.699 39.000 0.077 0.000 1.355 237 F HN 0.458 nan 8.300 nan 0.000 0.532 238 D N 1.942 122.461 120.400 0.198 0.000 2.506 238 D HA 0.457 5.096 4.640 -0.001 0.000 0.272 238 D C 0.297 176.643 176.300 0.076 0.000 1.214 238 D CA 0.289 54.404 54.000 0.191 0.000 1.067 238 D CB 1.474 42.392 40.800 0.197 0.000 1.117 238 D HN 0.588 nan 8.370 nan 0.000 0.578 239 A N 0.297 123.191 122.820 0.123 0.000 2.610 239 A HA -0.177 4.142 4.320 -0.001 0.000 0.299 239 A C -0.437 177.165 177.584 0.030 0.000 1.487 239 A CA 0.694 52.755 52.037 0.040 0.000 0.743 239 A CB -2.159 16.651 19.000 -0.317 0.000 1.070 239 A HN 0.351 nan 8.150 nan 0.000 0.439 240 L N 0.673 121.927 121.223 0.051 0.000 2.334 240 L HA 0.505 4.844 4.340 -0.001 0.000 0.276 240 L C 0.152 177.084 176.870 0.103 0.000 1.014 240 L CA -1.051 53.803 54.840 0.025 0.000 0.815 240 L CB 1.380 43.343 42.059 -0.160 0.000 1.268 240 L HN 0.359 nan 8.230 nan 0.000 0.428 241 D N 1.261 121.765 120.400 0.173 0.000 2.348 241 D HA 0.172 4.812 4.640 -0.001 0.000 0.249 241 D C -0.230 176.190 176.300 0.200 0.000 1.110 241 D CA -0.452 53.639 54.000 0.152 0.000 0.967 241 D CB 0.861 41.735 40.800 0.122 0.000 1.139 241 D HN 0.382 nan 8.370 nan 0.000 0.466 242 N N -0.033 118.741 118.700 0.123 0.000 2.441 242 N HA 0.377 5.116 4.740 -0.001 0.000 0.251 242 N C 0.629 176.187 175.510 0.080 0.000 1.242 242 N CA 0.465 53.581 53.050 0.110 0.000 0.898 242 N CB 1.024 39.543 38.487 0.053 0.000 1.100 242 N HN 0.657 nan 8.380 nan 0.000 0.443 243 G N -0.231 108.604 108.800 0.058 0.000 2.362 243 G HA2 0.029 3.989 3.960 -0.001 0.000 0.288 243 G HA3 0.029 3.989 3.960 -0.001 0.000 0.288 243 G C -1.732 173.096 174.900 -0.120 0.000 1.305 243 G CA -0.780 44.266 45.100 -0.090 0.000 0.910 243 G HN 0.547 nan 8.290 nan 0.000 0.518 244 E N -0.593 119.446 120.200 -0.267 0.000 2.179 244 E HA 0.701 5.050 4.350 -0.001 0.000 0.275 244 E C -1.331 175.042 176.600 -0.379 0.000 0.945 244 E CA -0.727 55.569 56.400 -0.173 0.000 0.792 244 E CB 1.225 30.867 29.700 -0.097 0.000 1.125 244 E HN 0.442 nan 8.360 nan 0.000 0.397 245 Y N 0.793 121.099 120.300 0.009 0.000 2.605 245 Y HA 0.408 4.958 4.550 -0.001 0.000 0.343 245 Y C -0.163 175.745 175.900 0.014 0.000 1.036 245 Y CA -0.843 57.261 58.100 0.006 0.000 1.065 245 Y CB 2.617 41.087 38.460 0.017 0.000 1.288 245 Y HN 0.328 nan 8.280 nan 0.000 0.481 246 T N 1.922 116.580 114.554 0.174 0.000 2.824 246 T HA 0.568 4.917 4.350 -0.001 0.000 0.282 246 T C -1.153 173.607 174.700 0.100 0.000 0.993 246 T CA -0.623 61.535 62.100 0.098 0.000 0.967 246 T CB 1.119 70.009 68.868 0.037 0.000 0.960 246 T HN 0.310 nan 8.240 nan 0.000 0.441 247 V N 3.865 123.845 119.914 0.111 0.000 2.435 247 V HA 0.447 4.566 4.120 -0.001 0.000 0.290 247 V C -0.088 176.056 176.094 0.083 0.000 1.030 247 V CA -0.741 61.633 62.300 0.124 0.000 0.881 247 V CB 1.617 33.580 31.823 0.234 0.000 0.983 247 V HN 0.842 nan 8.190 nan 0.000 0.445 248 E N 5.156 125.385 120.200 0.048 0.000 2.199 248 E HA 0.614 4.964 4.350 -0.001 0.000 0.265 248 E C -1.241 175.385 176.600 0.043 0.000 0.882 248 E CA -0.486 55.939 56.400 0.042 0.000 0.759 248 E CB 2.619 32.328 29.700 0.015 0.000 1.148 248 E HN 0.529 nan 8.360 nan 0.000 0.412 249 I N 1.960 122.590 120.570 0.101 0.000 2.509 249 I HA 0.307 4.477 4.170 -0.001 0.000 0.293 249 I C -0.593 175.580 176.117 0.092 0.000 1.020 249 I CA -0.658 60.696 61.300 0.090 0.000 1.088 249 I CB 1.798 39.885 38.000 0.146 0.000 1.267 249 I HN 0.410 nan 8.210 nan 0.000 0.430 250 D N 5.760 126.200 120.400 0.066 0.000 2.542 250 D HA 0.655 5.294 4.640 -0.001 0.000 0.252 250 D C -1.495 174.845 176.300 0.066 0.000 1.222 250 D CA -0.171 53.863 54.000 0.057 0.000 0.895 250 D CB 2.163 42.992 40.800 0.049 0.000 1.207 250 D HN 0.669 nan 8.370 nan 0.000 0.558 251 A N 3.342 126.160 122.820 -0.003 0.000 2.459 251 A HA 0.486 4.805 4.320 -0.001 0.000 0.296 251 A C -0.029 177.376 177.584 -0.298 0.000 1.039 251 A CA -0.540 51.432 52.037 -0.109 0.000 0.698 251 A CB 1.334 20.188 19.000 -0.243 0.000 1.261 251 A HN 0.557 nan 8.150 nan 0.000 0.405 252 D N 1.303 121.544 120.400 -0.266 0.000 2.708 252 D HA -0.091 4.549 4.640 -0.001 0.000 0.236 252 D C 1.293 177.533 176.300 -0.100 0.000 1.146 252 D CA 3.003 56.884 54.000 -0.199 0.000 0.662 252 D CB -0.973 39.574 40.800 -0.421 0.000 1.059 252 D HN 2.317 nan 8.370 nan 0.000 0.428 253 G N -0.849 107.927 108.800 -0.041 0.000 2.179 253 G HA2 -0.374 3.585 3.960 -0.001 0.000 0.260 253 G HA3 -0.374 3.585 3.960 -0.001 0.000 0.260 253 G C 0.413 175.299 174.900 -0.024 0.000 0.977 253 G CA 0.736 45.824 45.100 -0.020 0.000 0.641 253 G HN 0.601 nan 8.290 nan 0.000 0.533 254 K N 0.613 120.986 120.400 -0.046 0.000 2.156 254 K HA 0.671 4.991 4.320 -0.001 0.000 0.254 254 K C 0.209 176.816 176.600 0.010 0.000 0.950 254 K CA 0.037 56.312 56.287 -0.021 0.000 0.849 254 K CB 1.767 34.243 32.500 -0.041 0.000 1.100 254 K HN 0.378 nan 8.250 nan 0.000 0.434 255 S N 1.075 116.801 115.700 0.044 0.000 2.568 255 S HA 0.574 5.043 4.470 -0.001 0.000 0.302 255 S C -1.404 173.287 174.600 0.151 0.000 1.082 255 S CA -0.775 57.470 58.200 0.075 0.000 1.009 255 S CB 1.035 64.260 63.200 0.043 0.000 1.069 255 S HN 0.616 nan 8.310 nan 0.000 0.500 256 Y N 0.879 121.184 120.300 0.008 0.000 2.544 256 Y HA 0.641 5.191 4.550 -0.001 0.000 0.342 256 Y C -0.990 174.926 175.900 0.027 0.000 1.062 256 Y CA -0.042 58.071 58.100 0.021 0.000 1.023 256 Y CB 2.052 40.532 38.460 0.033 0.000 1.308 256 Y HN 1.246 nan 8.280 nan 0.000 0.457 257 S N 3.527 118.908 115.700 -0.532 0.000 2.537 257 S HA 0.723 5.192 4.470 -0.001 0.000 0.271 257 S C -1.999 172.325 174.600 -0.461 0.000 1.148 257 S CA -0.651 57.365 58.200 -0.306 0.000 0.868 257 S CB 2.450 65.564 63.200 -0.144 0.000 1.115 257 S HN 0.752 nan 8.310 nan 0.000 0.461 258 D N 0.278 120.570 120.400 -0.182 0.000 2.653 258 D HA 0.590 5.229 4.640 -0.001 0.000 0.258 258 D C -0.795 175.517 176.300 0.020 0.000 1.252 258 D CA -0.048 53.892 54.000 -0.099 0.000 0.777 258 D CB 2.041 42.818 40.800 -0.039 0.000 1.339 258 D HN 0.844 nan 8.370 nan 0.000 0.422 259 T N -1.308 113.264 114.554 0.031 0.000 2.934 259 T HA 0.716 5.065 4.350 -0.001 0.000 0.283 259 T C -0.595 174.162 174.700 0.094 0.000 1.005 259 T CA -0.710 61.427 62.100 0.062 0.000 1.041 259 T CB 1.439 70.327 68.868 0.033 0.000 1.042 259 T HN 0.367 nan 8.240 nan 0.000 0.505 260 V N 1.672 121.662 119.914 0.126 0.000 2.851 260 V HA 0.598 4.717 4.120 -0.001 0.000 0.307 260 V C -1.256 174.931 176.094 0.155 0.000 1.129 260 V CA -0.738 61.643 62.300 0.135 0.000 0.932 260 V CB 2.183 34.101 31.823 0.159 0.000 1.024 260 V HN 0.989 nan 8.190 nan 0.000 0.426 261 V N 7.341 127.319 119.914 0.107 0.000 2.394 261 V HA 0.548 4.667 4.120 -0.001 0.000 0.282 261 V C -0.266 175.887 176.094 0.098 0.000 1.031 261 V CA -0.582 61.777 62.300 0.098 0.000 0.881 261 V CB 1.628 33.480 31.823 0.049 0.000 0.982 261 V HN 0.638 nan 8.190 nan 0.000 0.451 262 I N 4.093 124.747 120.570 0.140 0.000 2.359 262 I HA 0.378 4.547 4.170 -0.001 0.000 0.284 262 I C -0.363 175.793 176.117 0.066 0.000 1.018 262 I CA -0.106 61.257 61.300 0.104 0.000 1.173 262 I CB 1.194 39.304 38.000 0.183 0.000 1.326 262 I HN 0.665 nan 8.210 nan 0.000 0.462 263 D N 6.238 126.650 120.400 0.020 0.000 2.513 263 D HA 0.213 4.853 4.640 -0.001 0.000 0.295 263 D C -0.027 176.264 176.300 -0.015 0.000 1.202 263 D CA -0.107 53.897 54.000 0.007 0.000 0.849 263 D CB 0.312 41.114 40.800 0.003 0.000 1.116 263 D HN 0.429 nan 8.370 nan 0.000 0.502 264 D N 1.204 121.594 120.400 -0.017 0.000 3.012 264 D HA -0.200 4.440 4.640 -0.001 0.000 0.222 264 D C -0.362 175.892 176.300 -0.076 0.000 1.167 264 D CA 0.985 54.961 54.000 -0.040 0.000 0.854 264 D CB -0.435 40.345 40.800 -0.034 0.000 1.107 264 D HN 0.527 nan 8.370 nan 0.000 0.421 265 K N -0.427 119.920 120.400 -0.088 0.000 2.508 265 K HA 0.529 4.848 4.320 -0.001 0.000 0.260 265 K C -0.687 175.791 176.600 -0.203 0.000 0.949 265 K CA -0.614 55.591 56.287 -0.136 0.000 0.834 265 K CB 2.150 34.590 32.500 -0.100 0.000 1.365 265 K HN -0.199 nan 8.250 nan 0.000 0.437 266 S N 0.953 116.451 115.700 -0.337 0.000 2.525 266 S HA 0.492 4.962 4.470 -0.001 0.000 0.290 266 S C -0.553 173.819 174.600 -0.379 0.000 1.152 266 S CA -0.813 57.038 58.200 -0.581 0.000 1.072 266 S CB 1.416 63.811 63.200 -1.341 0.000 1.027 266 S HN 0.266 nan 8.310 nan 0.000 0.500 267 V N 2.240 121.996 119.914 -0.263 0.000 2.628 267 V HA 0.454 4.574 4.120 -0.001 0.000 0.306 267 V C -0.642 175.424 176.094 -0.047 0.000 1.045 267 V CA -0.804 61.432 62.300 -0.107 0.000 0.905 267 V CB 1.997 33.801 31.823 -0.031 0.000 0.997 267 V HN 0.876 nan 8.190 nan 0.000 0.436 268 D N 2.857 123.228 120.400 -0.048 0.000 2.425 268 D HA 0.411 5.050 4.640 -0.001 0.000 0.240 268 D C 0.488 176.751 176.300 -0.062 0.000 1.080 268 D CA -0.354 53.604 54.000 -0.071 0.000 0.836 268 D CB 1.479 42.220 40.800 -0.098 0.000 1.125 268 D HN 0.390 nan 8.370 nan 0.000 0.525 269 L N 3.226 124.415 121.223 -0.057 0.000 2.599 269 L HA 0.323 4.662 4.340 -0.001 0.000 0.230 269 L C 1.552 178.396 176.870 -0.044 0.000 1.141 269 L CA 0.289 55.129 54.840 -0.001 0.000 0.877 269 L CB -0.988 41.121 42.059 0.084 0.000 1.009 269 L HN 0.735 nan 8.230 nan 0.000 0.447 270 G N 0.321 109.033 108.800 -0.146 0.000 2.645 270 G HA2 -0.311 3.649 3.960 -0.001 0.000 0.246 270 G HA3 -0.311 3.649 3.960 -0.001 0.000 0.246 270 G C -0.313 174.445 174.900 -0.235 0.000 1.322 270 G CA -0.571 44.397 45.100 -0.220 0.000 0.898 270 G HN 0.052 nan 8.290 nan 0.000 0.573 271 F N 0.302 120.215 119.950 -0.063 0.000 2.506 271 F HA 0.470 4.996 4.527 -0.001 0.000 0.371 271 F C 1.304 177.054 175.800 -0.084 0.000 1.078 271 F CA 0.032 57.992 58.000 -0.065 0.000 1.195 271 F CB 0.600 39.571 39.000 -0.049 0.000 1.099 271 F HN 0.253 nan 8.300 nan 0.000 0.548 272 I N 5.382 125.998 120.570 0.076 0.000 2.307 272 I HA 0.174 4.344 4.170 -0.001 0.000 0.289 272 I C -0.435 175.614 176.117 -0.113 0.000 1.021 272 I CA -0.677 60.533 61.300 -0.149 0.000 1.224 272 I CB 0.816 38.620 38.000 -0.326 0.000 1.376 272 I HN 0.470 nan 8.210 nan 0.000 0.470 273 K N 7.688 128.023 120.400 -0.107 0.000 2.285 273 K HA 0.560 4.880 4.320 -0.001 0.000 0.286 273 K C -0.673 175.871 176.600 -0.094 0.000 1.072 273 K CA -0.247 55.996 56.287 -0.072 0.000 0.913 273 K CB 1.165 33.641 32.500 -0.040 0.000 1.067 273 K HN 0.495 nan 8.250 nan 0.000 0.479 274 L N 0.000 121.167 121.223 -0.093 0.000 2.949 274 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 274 L CA 0.000 54.785 54.840 -0.091 0.000 0.813 274 L CB 0.000 41.983 42.059 -0.127 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502